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CdH8Os

Alexandria ALEX

Alex-ID: agm080986720 · 空间群: P1 (#1)

基础信息

化学式
CdH8Os
Alex-ID
agm080986720
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
98.12
ų
晶胞参数 a
5.1264
Å
晶胞参数 b
4.8829
Å
晶胞参数 c
5.3691
Å
α 角
90.62
°
β 角
118.98
°
γ 角
118.46
°

组成

元素组成(原子分数)
组成信息
化学式
CdH8Os
Cd
1.00 · 10.0%
H
8.00 · 80.0%
Os
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.0778
eV/atom
校正后总能量
-38.8496
eV
原始总能量
-38.8496
eV

电子结构

间接带隙
3.8276
eV
直接带隙
3.9765
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_363_spg1

分解产物

CdH8Os

计算时间

2025-02-26 22:03:07

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: agm080986720).

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 agm080986720
data_agm080986720
_cell_length_a     5.12640
_cell_length_b     4.88294
_cell_length_c     5.36909
_cell_angle_alpha  90.62058
_cell_angle_beta   118.98279
_cell_angle_gamma  118.46332
_cell_volume       98.11572
_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
  Cd1 Cd 0.65957 0.82911 0.55441 1.00000
  H1 H 0.98843 0.46915 0.22076 1.00000
  H2 H 0.43837 0.75221 0.87653 1.00000
  H3 H 0.93933 0.63252 0.77520 1.00000
  H4 H 0.20558 0.31518 0.51195 1.00000
  H5 H 0.24277 0.91097 0.57301 1.00000
  H6 H 0.64135 0.16009 0.33442 1.00000
  H7 H 0.73787 0.57246 0.28488 1.00000
  H8 H 0.10160 0.33617 0.81701 1.00000
  Os1 Os 0.04514 0.52213 0.55184 1.00000
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