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Ca3(CdAs2)2

Alexandria ALEX

Alex-ID: agm005687331 · 空间群: C2/m (#12)

基础信息

化学式
Ca3(CdAs2)2
Alex-ID
agm005687331
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
221.22
ų
晶胞参数 a
4.3685
Å
晶胞参数 b
6.9768
Å
晶胞参数 c
8.1686
Å
α 角
111.88
°
β 角
105.52
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(CdAs2)2
Ca
3.00 · 33.3%
Cd
2.00 · 22.2%
As
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-0.7839
eV/atom
校正后总能量
-33.5063
eV
原始总能量
-33.5063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
1.2043
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_39_spg12

分解产物

Ca(CdAs)2 CaAs

计算时间

2023-06-26 18:46:23.309000

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: agm005687331).

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 agm005687331
data_agm005687331
_cell_length_a     4.36845
_cell_length_b     6.97676
_cell_length_c     8.16859
_cell_angle_alpha  111.87733
_cell_angle_beta   105.51908
_cell_angle_gamma  89.99404
_cell_volume       221.22198
_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
  Ca1 Ca 0.14131 0.57206 0.28256 1.00000
  Ca2 Ca 0.85869 0.42794 0.71744 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66630 0.97470 0.33233 1.00000
  Cd2 Cd 0.33370 0.02530 0.66767 1.00000
  As1 As 0.49127 0.67458 0.98259 1.00000
  As2 As 0.20997 0.22846 0.41976 1.00000
  As3 As 0.50873 0.32542 0.01741 1.00000
  As4 As 0.79003 0.77154 0.58024 1.00000
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