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Cs2CdAs

Alexandria ALEX

Alex-ID: agm005494913 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CdAs
Alex-ID
agm005494913
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
520.46
ų
晶胞参数 a
11.9300
Å
晶胞参数 b
11.9300
Å
晶胞参数 c
11.9300
Å
α 角
146.30
°
β 角
146.30
°
γ 角
48.40
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CdAs
Cs
4.00 · 50.0%
Cd
2.00 · 25.0%
As
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.5811
eV/atom
形成能
0.2097
eV/atom
校正后总能量
-12.8946
eV
原始总能量
-12.8946
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
7.4770
总磁矩
2.0172
μB

其他信息

原型 ID

ABC2_543_spg122

分解产物

CsCd11 CsCdAs Cs4CdAs2

计算时间

2023-03-18 08:34:52.365604

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: agm005494913).

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 agm005494913
data_agm005494913
_cell_length_a     11.93000
_cell_length_b     11.93000
_cell_length_c     11.93000
_cell_angle_alpha  146.30189
_cell_angle_beta   146.30189
_cell_angle_gamma  48.39857
_cell_volume       520.45887
_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 0.57594 0.12500 0.95094 1.00000
  Cs2 Cs 0.17406 0.62500 0.04906 1.00000
  Cs3 Cs 0.87500 0.82594 0.45094 1.00000
  Cs4 Cs 0.37500 0.42406 0.54906 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
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