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In4H3Br4

Alexandria ALEX

Alex-ID: agm005705873 · 空间群: Cm (#8)

基础信息

化学式
In4H3Br4
Alex-ID
agm005705873
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
297.34
ų
晶胞参数 a
3.9100
Å
晶胞参数 b
6.4602
Å
晶胞参数 c
12.3526
Å
α 角
90.94
°
β 角
90.00
°
γ 角
107.62
°

组成

元素组成(原子分数)
组成信息
化学式
In4H3Br4
In
4.00 · 36.4%
H
3.00 · 27.3%
Br
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1851
eV/atom
形成能
-0.3048
eV/atom
校正后总能量
-30.8418
eV
原始总能量
-30.8418
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
2.5909
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_159_spg8

分解产物

InHBr InBr

计算时间

2023-06-29 20:22:02.035173

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: agm005705873).

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 agm005705873
data_agm005705873
_cell_length_a     3.90998
_cell_length_b     6.46017
_cell_length_c     12.35264
_cell_angle_alpha  90.94030
_cell_angle_beta   90.00000
_cell_angle_gamma  107.61518
_cell_volume       297.34244
_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
  In1 In 0.74070 0.48140 0.75176 1.00000
  In2 In 0.73582 0.47164 0.24530 1.00000
  In3 In 0.00761 0.01521 0.50080 1.00000
  In4 In 0.97545 0.95090 0.00207 1.00000
  H1 H 0.22759 0.45518 0.24586 1.00000
  H2 H 0.23326 0.46651 0.74600 1.00000
  H3 H 0.48782 0.97564 0.00592 1.00000
  Br1 Br 0.70249 0.40498 0.49499 1.00000
  Br2 Br 0.74343 0.48685 0.99628 1.00000
  Br3 Br 0.97509 0.95018 0.76248 1.00000
  Br4 Br 0.96925 0.93850 0.24854 1.00000
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