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Cd2As3

Alexandria ALEX

Alex-ID: agm005508161 · 空间群: Fdd2 (#43)

基础信息

化学式
Cd2As3
Alex-ID
agm005508161
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
228.46
ų
晶胞参数 a
8.7993
Å
晶胞参数 b
6.9286
Å
晶胞参数 c
6.8439
Å
α 角
79.42
°
β 角
50.72
°
γ 角
49.87
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2As3
Cd
4.00 · 40.0%
As
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2623
eV/atom
形成能
0.1734
eV/atom
校正后总能量
-29.8578
eV
原始总能量
-29.8578
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0822
eV
费米能级态密度
2.7028
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_555_spg43

分解产物

CdAs2 Cd3As2

计算时间

2023-03-19 16:41:16.531049

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: agm005508161).

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 agm005508161
data_agm005508161
_cell_length_a     8.79934
_cell_length_b     6.92862
_cell_length_c     6.84388
_cell_angle_alpha  79.41803
_cell_angle_beta   50.71546
_cell_angle_gamma  49.86650
_cell_volume       228.46100
_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 0.43076 0.45821 0.32455 1.00000
  Cd2 Cd 0.78649 0.32455 0.45821 1.00000
  Cd3 Cd 0.79179 0.81924 0.46351 1.00000
  Cd4 Cd 0.92545 0.46351 0.81924 1.00000
  As1 As 0.22844 0.44870 0.84670 1.00000
  As2 As 0.47616 0.84670 0.44870 1.00000
  As3 As 0.80130 0.02156 0.77384 1.00000
  As4 As 0.40330 0.77384 0.02156 1.00000
  As5 As 0.07815 0.92185 0.92185 1.00000
  As6 As 0.32815 0.17185 0.17185 1.00000
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