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CsCd2H8Se

Alexandria ALEX

Alex-ID: agm007441925 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CsCd2H8Se
Alex-ID
agm007441925
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
195.47
ų
晶胞参数 a
4.8934
Å
晶胞参数 b
6.8073
Å
晶胞参数 c
6.7925
Å
α 角
107.38
°
β 角
92.43
°
γ 角
65.41
°

组成

元素组成（原子分数）
组成信息
化学式
CsCd2H8Se
Cs
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.4031
eV/atom
形成能
0.1519
eV/atom
校正后总能量
-30.2898
eV
原始总能量
-30.2898
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
0.5737
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_308_spg12

分解产物

CsH3Se CdH4 Cs2CdSe2

计算时间

2024-02-08 15:10:35

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: agm007441925).

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 agm007441925
data_agm007441925
_cell_length_a     4.89339
_cell_length_b     6.80735
_cell_length_c     6.79255
_cell_angle_alpha  107.38059
_cell_angle_beta   92.43155
_cell_angle_gamma  65.40705
_cell_volume       195.47123
_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 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.71953 0.50907 0.84366 1.00000
  Cd2 Cd 0.28047 0.49093 0.15634 1.00000
  H1 H 0.31310 0.40210 0.88090 1.00000
  H2 H 0.92596 0.16642 0.84470 1.00000
  H3 H 0.33669 0.80849 0.86799 1.00000
  H4 H 0.68690 0.59790 0.11910 1.00000
  H5 H 0.66331 0.19151 0.13201 1.00000
  H6 H 0.07404 0.83358 0.15530 1.00000
  H7 H 0.19315 0.57246 0.41897 1.00000
  H8 H 0.80685 0.42754 0.58103 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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