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Li2GaBiH8

Alexandria ALEX

Alex-ID: agm007259628 · 空间群: P1 (#1)

基础信息

化学式
Li2GaBiH8
Alex-ID
agm007259628
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
152.50
ų
晶胞参数 a
4.6826
Å
晶胞参数 b
5.6163
Å
晶胞参数 c
6.5562
Å
α 角
98.96
°
β 角
113.43
°
γ 角
97.81
°

组成

元素组成(原子分数)
组成信息
化学式
Li2GaBiH8
Li
2.00 · 16.7%
Ga
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1674
eV/atom
形成能
-0.0222
eV/atom
校正后总能量
-36.9221
eV
原始总能量
-36.9221
eV

电子结构

间接带隙
2.7590
eV
直接带隙
2.9809
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1953_spg1

分解产物

LiGaH4 BiH9 LiH BiH2

计算时间

2024-02-08 10:25:27

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: agm007259628).

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 agm007259628
data_agm007259628
_cell_length_a     4.68262
_cell_length_b     5.61632
_cell_length_c     6.55619
_cell_angle_alpha  98.96200
_cell_angle_beta   113.43306
_cell_angle_gamma  97.80912
_cell_volume       152.50220
_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
  Li1 Li 0.59008 0.80736 0.09960 1.00000
  Li2 Li 0.48879 0.29933 0.85594 1.00000
  Ga1 Ga 0.92460 0.92324 0.80254 1.00000
  Bi1 Bi 0.15736 0.41858 0.37606 1.00000
  H1 H 0.48424 0.25590 0.51379 1.00000
  H2 H 0.86880 0.74147 0.95529 1.00000
  H3 H 0.88058 0.11643 0.31264 1.00000
  H4 H 0.72093 0.81167 0.53851 1.00000
  H5 H 0.87454 0.19115 0.88808 1.00000
  H6 H 0.30575 0.96826 0.86809 1.00000
  H7 H 0.15694 0.47251 0.66793 1.00000
  H8 H 0.54739 0.49412 0.12150 1.00000
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