LaBC
HEA 稳定MP-ID: mp-568090 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
LaBC
MP-ID
mp-568090
元素数
3
位点数
60
密度
5.7240
g/cm³
体积
938.35
ų
晶胞参数 a
8.6805
Å
晶胞参数 b
8.7226
Å
晶胞参数 c
12.3930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
晶体系统
Orthorhombic
Bravais 格子
oP
点群
222
堆积分数
-
能量属性
形成能/原子
-0.49958
eV/atom
能量/原子
-16.17904
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-16.1790
eV/atom
体积/原子
15.64
ų
c/a 比
1.4277
电子属性
金属性
金属
带隙 (eV)
0
直接带隙
No
CBM
N/A
磁性属性
磁性
No
总磁矩 (μB)
0.0003
磁有序
NM
磁性位点数
0
磁化强度/体积 (μB/ų)
0.00e+0
弹性数据不可用
引用与参考
CIF 晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen data_LaBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68048596 _cell_length_b 8.72256032 _cell_length_c 12.39301543 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBC _chemical_formula_sum 'La20 B20 C20' _cell_volume 938.35032954 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.16187823 0.59307881 0.40375749 1 La La1 1 0.75497392 0.79021412 0.32523610 1 La La2 1 0.84159239 0.49316435 0.57863766 1 La La3 1 0.44842858 0.90339174 0.14225495 1 La La4 1 0.34159239 0.00683565 0.42136234 1 La La5 1 0.25497392 0.70978588 0.67476390 1 La La6 1 0.74502608 0.20978588 0.82523610 1 La La7 1 0.55157142 0.40339174 0.35774505 1 La La8 1 0.93880763 0.19590285 0.36963789 1 La La9 1 0.94842858 0.59660826 0.85774505 1 La La10 1 0.33812177 0.40692119 0.90375749 1 La La11 1 0.65840761 0.50683565 0.07863766 1 La La12 1 0.24502608 0.29021412 0.17476390 1 La La13 1 0.15840761 0.99316435 0.92136234 1 La La14 1 0.05157142 0.09660826 0.64225495 1 La La15 1 0.66187823 0.90692119 0.59624251 1 La La16 1 0.43880763 0.30409715 0.63036211 1 La La17 1 0.83812177 0.09307881 0.09624251 1 La La18 1 0.06119237 0.69590285 0.13036211 1 La La19 1 0.56119237 0.80409715 0.86963789 1 B B20 1 0.56037997 0.19980341 0.17904917 1 B B21 1 0.48125748 0.11321678 0.96129240 1 B B22 1 0.81608582 0.81073050 0.00598229 1 B B23 1 0.61834458 0.10484163 0.28587271 1 B B24 1 0.51874252 0.61321678 0.53870760 1 B B25 1 0.90298969 0.46812438 0.25617752 1 B B26 1 0.88165542 0.89515837 0.78587271 1 B B27 1 0.40298969 0.03187562 0.74382248 1 B B28 1 0.01874252 0.88678322 0.46129240 1 B B29 1 0.18391418 0.31073050 0.49401771 1 B B30 1 0.98125748 0.38678322 0.03870760 1 B B31 1 0.93962003 0.80019659 0.67904917 1 B B32 1 0.43962003 0.69980341 0.32095083 1 B B33 1 0.59701031 0.53187562 0.75617752 1 B B34 1 0.06037997 0.30019659 0.82095083 1 B B35 1 0.68391418 0.18926950 0.50598229 1 B B36 1 0.31608582 0.68926950 0.99401771 1 B B37 1 0.11834458 0.39515837 0.71412729 1 B B38 1 0.38165542 0.60484163 0.21412729 1 B B39 1 0.09701031 0.96812438 0.24382248 1 C C40 1 0.02404862 0.30716058 0.93772245 1 C C41 1 0.05566094 0.88995138 0.34496584 1 C C42 1 0.55566094 0.61004862 0.65503416 1 C C43 1 0.13932218 0.99928972 0.13218845 1 C C44 1 0.94433906 0.38995138 0.15503416 1 C C45 1 0.24740648 0.29723332 0.38539944 1 C C46 1 0.35439216 0.60840065 0.09509545 1 C C47 1 0.25259352 0.70276668 0.88539944 1 C C48 1 0.97595138 0.80716058 0.56227755 1 C C49 1 0.44433906 0.11004862 0.84496584 1 C C50 1 0.47595138 0.69283942 0.43772245 1 C C51 1 0.85439216 0.89159935 0.90490455 1 C C52 1 0.36067782 0.00071028 0.63218845 1 C C53 1 0.52404862 0.19283942 0.06227755 1 C C54 1 0.74740648 0.20276668 0.61460056 1 C C55 1 0.75259352 0.79723332 0.11460056 1 C C56 1 0.63932218 0.50071028 0.86781155 1 C C57 1 0.14560784 0.39159935 0.59509545 1 C C58 1 0.64560784 0.10840065 0.40490455 1 C C59 1 0.86067782 0.49928972 0.36781155 1
可能的物种
C4-
La3+
B+