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  • Tetragonal MX2 Lanthanides

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    Laxman Chy
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    The document contains material and structural properties of 42 rare earth dichalcogenide compounds. It includes the chemical formula, material ID, lattice constants, bandgap, crystal structure, and other properties for each compound. The compounds are tetragonal crystals with P4/nmm space group symmetry and include lanthanum, cerium, praseodymium, neodymium, promethium, samarium, europium, gadolinium, terbium, dysprosium, holmium, erbium, thulium, ytterbium, and lutetium dichalcogenides.

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    tetragonal_MX2_Lanthanides

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    The document contains material and structural properties of 42 rare earth dichalcogenide compounds. It includes the chemical formula, material ID, lattice constants, bandgap, crystal structure, and other properties for each compound. The compounds are tetragonal crystals with P4/nmm space group symmetry and include lanthanum, cerium, praseodymium, neodymium, promethium, samarium, europium, gadolinium, terbium, dysprosium, holmium, erbium, thulium, ytterbium, and lutetium dichalcogenides.

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    © All Rights Reserved
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    14 views3 pages

    Tetragonal MX2 Lanthanides

    Uploaded by

    Laxman Chy
    The document contains material and structural properties of 42 rare earth dichalcogenide compounds. It includes the chemical formula, material ID, lattice constants, bandgap, crystal structure, and other properties for each compound. The compounds are tetragonal crystals with P4/nmm space group symmetry and include lanthanum, cerium, praseodymium, neodymium, promethium, samarium, europium, gadolinium, terbium, dysprosium, holmium, erbium, thulium, ytterbium, and lutetium dichalcogenides.

    Copyright:

    © All Rights Reserved
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    of 3

    Sheet1

    sn material mat_ID ra(pm) rb a b


    1 LaS2 mp-1018751 195 100 4.05 4.05
    2 LaSe2 mp-1019091 195 115 4.23 4.23
    3 LaTe2 mp-1329 195 140 4.56 4.56
    4 CeS2 mp-1018663 185 100 4.08 4.08
    5 CeSe2 mp-1018665 185 115 4.21 4.21
    6 CeTe2 mp-505536 185 140 4.51 4.51
    7 PrSe2 mp-1018940 185 115 4.19 4.19
    8 PrTe2 mp-975652 185 140 4.52 4.52
    9 NdS2 mp-7698 194 100 3.97 3.97
    10 NdSe2 mp-1018817 194 115 4.17 4.17
    11 NdTe2 mp-2550 194 140 4.51 4.51
    12 PmS2 mp-1232276 185 100 4.02 4.02
    13 PmSe2 mp-1232216 185 115 4.14 4.14
    14 SmS2 mp-1232273 185 100 3.93 3.93
    15 SmSe2 mp-1019253 185 115 4.12 4.12
    16 SmTe2 mp-1019266 185 140 4.49 4.49
    17 EuS2 mp-1232117 185 100 3.9 3.9
    18 EuSe2 mp-1232230 185 115 4.11 4.11
    19 GdS2 mp-1018706 180 100 3.89 3.89
    20 GdSe2 mp-1018707 180 115 4.09 4.09
    21 GdTe2 mp-1076964 180 140 4.42 4.42
    22 TbS2 mp-7135 175 100 3.87 3.87
    23 TbSe2 mp-1025077 175 115 4.09 4.09
    24 TbTe2 mp-1019324 175 140 4.46 4.46
    25 DyS2 mp-1018675 175 100 3.86 3.86
    26 DYSe2 mp-1018683 175 115 4.07 4.07
    27 DyTe2 mp-1018679 175 140 4.44 4.44
    28 HoS2 mp-1018727 175 100 3.85 3.85
    29 HoSe2 mp-1018728 175 115 4.06 4.06
    30 HoTe2 mp-1018732 175 140 4.44 4.44
    31 ErS2 mp-1018687 175 100 3.83 3.83
    32 ErSe2 mp-9978 175 115 4.05 4.05
    33 ErTe2 mp-1018692 175 140 4.43 4.43
    34 TmS2 mp-1071948 175 100 3.81 3.81
    35 TmSe2 mp-1072474 175 115 4.04 4.04
    36 TmTe2 mp-1072729 175 140 4.43 4.43
    37 YbS2 mp-1076966 175 100 3.76 3.37
    38 YbSe2 mp-1077033 175 115 3.99 3.99
    39 YbTe2 mp-1077459 175 140 4.38 4.38
    40 LuS2 mp-1018792 175 100 3.79 3.79
    41 LuSe2 mp-1018793 175 115 4.03 40.3
    42 LuTe2 mp-973750 175 140 4.42 4.42

    Page 1
    Sheet1
    b alpha beta gamma bandgap formE totalMag
    8.32 90 90 90 0 -2.102 0
    8.7 90 90 90 0 -2.044 0
    9.29 90 90 90 0 -1.68 0
    7.58 90 90 90 0 -2.044 0.1
    8.27 90 90 90 0 -1.918 0
    9.06 90 90 90 0 -1.499 0
    8.67 90 90 90 0 -1.923 0
    9.25 90 90 90 0 -1.552 0
    8.23 90 90 90 0 -1.996 0
    8.61 90 90 90 0 -1.92 0
    9.19 90 90 90 0 -1.537 0
    8.1 90 90 90 0 -2.078 0
    8.55 90 90 90 0 -1.919 0
    8.12 90 90 90 0 -2.002 0
    8.52 90 90 90 0 -1.909 0
    9.05 90 90 90 0 -1.506 0
    8.59 90 90 90 0 -1.651 6.37
    8.95 90 90 90 0 -1.662 6.43
    8.04 90 90 90 0 -2.01 6.98
    8.43 90 90 90 0 -1.913 6.97
    8.93 90 90 90 0 -1.5 6.87
    8 90 90 90 0 -2.003 0
    8.39 90 90 90 0 -1.883 0
    8.94 90 90 90 0 -1.449 0
    7.98 90 90 90 0 -1.996 0
    8.34 90 90 90 0 -1.689 0
    8.89 90 90 90 0 -1.427 0
    7.93 90 90 90 0 -1.986 0
    8.31 90 90 90 0 -1.853 0
    8.87 90 90 90 0 -1.404 0
    7.88 90 90 90 0 -1.977 0
    8.28 90 90 90 0 -1.836 0
    8.85 90 90 90 0 -1.38 0
    7.86 90 90 90 0 -1.966 0
    8.24 90 90 90 0 -1.816 0
    8.78 90 90 90 0 -1.351 0
    8.44 90 90 90 0 -1.492 0
    8.82 90 90 90 0 -1.521 0
    9.48 90 90 90 0 -1.272 0
    4.81 90 90 90 0 -1.936 0
    8.19 90 90 90 0 -1.775 0
    8.72 90 90 90 0 -1.299 0

    Page 2
    Sheet1
    spacegroup magneticO density OX_a OX_b Cry_Sys
    P4/nmm NM 4.95 2 -1 Tetragonal
    P4/nmm NM 6.34 2 -1 Tetragonal
    P4/nmm NM 6.78 2 -1 Tetragonal
    P4/nmm Fm 5.37 4 -2 Tetragonal
    P4/nmm NM 6.76 4 -2 Tetragonal
    P4/nmm NM 7.13 4 -2 Tetragonal
    P4/nmm NM 6.53 4 -2 Tetragonal
    P4/nmm NM 6.95 4 -2 Tetragonal
    P4/nmm NM 5.32 4 -2 Tetragonal
    P4/nmm NM 6.7 4 -2 Tetragonal
    P4/nmm NM 7.1 4 -2 Tetragonal
    P4/nmm NM 5.33 2 -1 Tetragonal
    P4/nmm NM 6.85 2 -1 Tetragonal
    P4/nmm NM 5.68 2 -1 Tetragonal
    P4/nmm NM 7.06 2 -1 Tetragonal
    P4/nmm NM 5.39 2 -1 Tetragonal
    P4/nmm FM 5.5 2 -1 Tetragonal
    P4/nmm FM 6.82 2 -1 Tetragonal
    P4/nmm FM 6.03 2 -1 Tetragonal
    P4/nmm FM 6.42 2 -1 Tetragonal
    P4/nmm FM 7.86 2 -1 Tetragonal
    P4/nmm NM 6.18 4 -2 Tetragonal
    P4/nmm NM 7.52 4 -2 Tetragonal
    P4/nmm NM 7.75 4 -2 Tetragonal
    P4/nmm NM 6.34 4 -2 Tetragonal
    P4/nmm NM 7.7 4 -2 Tetragonal
    P4/nmm NM 7.92 4 -2 Tetragonal
    P4/nmm NM 6.47 2 -1 Tetragonal
    P4/nmm NM 7.84 2 -1 Tetragonal
    P4/nmm NM 7.98 2 -1 Tetragonal
    P4/nmm NM 6.64 2 -1 Tetragonal
    P4/nmm NM 7.95 2 -1 Tetragonal
    P4/nmm NM 8.1 2 -1 Tetragonal
    P4/nmm NM 6.77 2 -1 Tetragonal
    P4/nmm NM 8.06 2 -1 Tetragonal
    P4/nmm NM 8.19 2 -1 Tetragonal
    P4/nmm NM 6.62 2 -1 Tetragonal
    P4/nmm NM 7.81 2 -1 Tetragonal
    P4/nmm NM 7.81 2 -1 Tetragonal
    P4/nmm NM 7.06 2 -1 Tetragonal
    P4/nmm NM 8.33 2 -1 Tetragonal
    P4/nmm NM 8.41 2 -1 Tetragonal

    Page 3

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