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InSb2H7

Alexandria ALEX

Alex-ID: agm006205181 · 空间群: P1 (#1)

基础信息

化学式
InSb2H7
Alex-ID
agm006205181
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
171.24
ų
晶胞参数 a
4.8779
Å
晶胞参数 b
4.7790
Å
晶胞参数 c
8.9634
Å
α 角
105.48
°
β 角
90.02
°
γ 角
120.46
°

组成

元素组成(原子分数)
组成信息
化学式
InSb2H7
H
7.00 · 70.0%
In
1.00 · 10.0%
Sb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2474
eV/atom
形成能
0.1804
eV/atom
校正后总能量
-31.8890
eV
原始总能量
-31.8890
eV

电子结构

间接带隙
2.3618
eV
直接带隙
2.4096
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_857_spg1

分解产物

SbH3 In InH2

计算时间

2023-11-20 08:09:59

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: agm006205181).

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 agm006205181
data_agm006205181
_cell_length_a     4.87791
_cell_length_b     4.77902
_cell_length_c     8.96343
_cell_angle_alpha  105.48307
_cell_angle_beta   90.02300
_cell_angle_gamma  120.46108
_cell_volume       171.24240
_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 0.87383 0.05699 0.35310 1.00000
  H2 H 0.95691 0.90728 0.66535 1.00000
  H3 H 0.43018 0.15825 0.53339 1.00000
  H4 H 0.85169 0.01331 0.01014 1.00000
  H5 H 0.27608 0.63497 0.60286 1.00000
  H6 H 0.57547 0.45910 0.38399 1.00000
  H7 H 0.19158 0.68837 0.92374 1.00000
  In1 In 0.06051 0.45723 0.05657 1.00000
  Sb1 Sb 0.36054 0.04107 0.70455 1.00000
  Sb2 Sb 0.65561 0.64083 0.23449 1.00000
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