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La3BiH3

Alexandria ALEX

Alex-ID: agm005402878 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
La3BiH3
Alex-ID
agm005402878
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
298.17
ų
晶胞参数 a
6.6807
Å
晶胞参数 b
6.6807
Å
晶胞参数 c
6.6807
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La3BiH3
H
6.00 · 42.9%
Bi
2.00 · 14.3%
La
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1259
eV/atom
形成能
-0.6569
eV/atom
校正后总能量
-65.9621
eV
原始总能量
-65.9621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.7217
总磁矩
1.1977
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

La3BiH4 La5Bi3 LaH2

计算时间

2022-10-04 05:16:03

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005402878).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005402878
data_agm005402878
_cell_length_a     6.68070
_cell_length_b     6.68070
_cell_length_c     6.68070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.17085
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.25000 0.50000 1.00000
  La2 La 0.00000 0.75000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.75000 1.00000
  La4 La 0.75000 0.50000 0.00000 1.00000
  La5 La 0.50000 0.00000 0.25000 1.00000
  La6 La 0.25000 0.50000 0.00000 1.00000
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