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Ca2BiH8

Alexandria ALEX

Alex-ID: agm006407572 · 空间群: Imm2 (#44)

基础信息

化学式
Ca2BiH8
Alex-ID
agm006407572
元素数
3
位点数
11
空间群
Imm2 (#44)
晶系
orthorhombic
体积
114.89
ų
晶胞参数 a
3.8551
Å
晶胞参数 b
5.0843
Å
晶胞参数 c
6.6747
Å
α 角
112.39
°
β 角
106.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2BiH8
H
8.00 · 72.7%
Ca
2.00 · 18.2%
Bi
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.3153
eV/atom
形成能
-0.0733
eV/atom
校正后总能量
-34.6089
eV
原始总能量
-34.6089
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
1.4467
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_2547_spg12

分解产物

Ca2BiH2 CaH10 Bi

计算时间

2023-12-28 06:35:28

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: agm006407572).

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 agm006407572
data_agm006407572
_cell_length_a     3.85512
_cell_length_b     5.08428
_cell_length_c     6.67467
_cell_angle_alpha  112.38746
_cell_angle_beta   106.82365
_cell_angle_gamma  90.00000
_cell_volume       114.88734
_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 0.64514 0.90183 0.30667 1.00000
  H2 H 0.33985 0.59513 0.69321 1.00000
  H3 H 0.19606 0.20047 0.40095 1.00000
  H4 H 0.98507 0.26498 0.00010 1.00000
  H5 H 0.79443 0.79948 0.59895 1.00000
  H6 H 0.64514 0.40484 0.30668 1.00000
  H7 H 0.33986 0.09808 0.69321 1.00000
  H8 H 0.98507 0.73512 0.00010 1.00000
  Ca1 Ca 0.17808 0.68254 0.36507 1.00000
  Ca2 Ca 0.81382 0.31749 0.63498 1.00000
  Bi1 Bi 0.57748 0.00004 0.00008 1.00000
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