导航

HEAS Data Platform · 材料科学计算数据库

Cd2AsCl

Alexandria ALEX

Alex-ID: agm074395385 · 空间群: P6_2 (#171)

Alexandria Database API

基础信息

化学式
Cd2AsCl
Alex-ID
agm074395385
元素数
3
位点数
12
空间群
P6_2 (#171)
晶系
hexagonal
体积
510.44
ų
晶胞参数 a
7.9948
Å
晶胞参数 b
7.9948
Å
晶胞参数 c
9.2215
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cd2AsCl
Cd
6.00 · 50.0%
As
3.00 · 25.0%
Cl
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0856
eV/atom
形成能
-0.5403
eV/atom
校正后总能量
-29.7352
eV
原始总能量
-29.7352
eV

电子结构

间接带隙
1.4741
eV
直接带隙
1.4741
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7341_spg154

分解产物

Cd4As2Cl3 Cd3As2 Cd

计算时间

2025-02-23 04:27:41

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: agm074395385).

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 agm074395385
data_agm074395385
_cell_length_a     7.99481
_cell_length_b     7.99481
_cell_length_c     9.22145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       510.44127
_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 0.26492 0.79649 0.38553 1.00000
  Cd2 Cd 0.20351 0.46843 0.05220 1.00000
  Cd3 Cd 0.53157 0.73508 0.71887 1.00000
  Cd4 Cd 0.73508 0.20351 0.38553 1.00000
  Cd5 Cd 0.79649 0.53157 0.05220 1.00000
  Cd6 Cd 0.46843 0.26492 0.71887 1.00000
  As1 As 0.50000 0.50000 0.92190 1.00000
  As2 As 0.50000 0.00000 0.58856 1.00000
  As3 As 0.00000 0.50000 0.25523 1.00000
  Cl1 Cl 0.50000 0.50000 0.49792 1.00000
  Cl2 Cl 0.50000 0.00000 0.16459 1.00000
  Cl3 Cl 0.00000 0.50000 0.83125 1.00000
获取直接链接