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CsIn(H3Au)2

Alexandria ALEX

Alex-ID: agm008024296 · 空间群: C2/c (#15)

基础信息

化学式
CsIn(H3Au)2
Alex-ID
agm008024296
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
356.97
ų
晶胞参数 a
7.5549
Å
晶胞参数 b
7.5549
Å
晶胞参数 c
6.9898
Å
α 角
86.89
°
β 角
86.89
°
γ 角
115.91
°

组成

元素组成(原子分数)
组成信息
化学式
CsIn(H3Au)2
Cs
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2076
eV/atom
形成能
-0.0194
eV/atom
校正后总能量
-59.6262
eV
原始总能量
-59.6262
eV

电子结构

间接带隙
2.0088
eV
直接带隙
2.0088
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_783_spg15

分解产物

CsH6Au InAu

计算时间

2024-08-14 04:53:12.039936

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: agm008024296).

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 agm008024296
data_agm008024296
_cell_length_a     7.55486
_cell_length_b     7.55486
_cell_length_c     6.98977
_cell_angle_alpha  86.88768
_cell_angle_beta   86.88768
_cell_angle_gamma  115.90848
_cell_volume       356.96680
_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
  Cs1 Cs 0.84200 0.15800 0.25000 1.00000
  Cs2 Cs 0.15800 0.84200 0.75000 1.00000
  In1 In 0.39050 0.60950 0.25000 1.00000
  In2 In 0.60950 0.39050 0.75000 1.00000
  H1 H 0.38736 0.02184 0.34486 1.00000
  H2 H 0.97816 0.61264 0.15514 1.00000
  H3 H 0.61264 0.97816 0.65514 1.00000
  H4 H 0.02184 0.38736 0.84486 1.00000
  H5 H 0.37021 0.30481 0.60848 1.00000
  H6 H 0.69519 0.62979 0.89152 1.00000
  H7 H 0.62979 0.69519 0.39152 1.00000
  H8 H 0.30481 0.37021 0.10848 1.00000
  H9 H 0.55661 0.22498 0.95660 1.00000
  H10 H 0.77502 0.44339 0.54340 1.00000
  H11 H 0.44339 0.77502 0.04340 1.00000
  H12 H 0.22498 0.55661 0.45660 1.00000
  Au1 Au 0.20685 0.36283 0.73736 1.00000
  Au2 Au 0.63717 0.79315 0.76264 1.00000
  Au3 Au 0.79315 0.63717 0.26264 1.00000
  Au4 Au 0.36283 0.20685 0.23736 1.00000
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