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CoAs3

Alexandria ALEX

Alex-ID: agm005488669 · 空间群: Cmcm (#63)

基础信息

化学式
CoAs3
Alex-ID
agm005488669
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
149.92
ų
晶胞参数 a
5.4671
Å
晶胞参数 b
5.4671
Å
晶胞参数 c
5.0297
Å
α 角
90.00
°
β 角
90.00
°
γ 角
94.27
°

组成

元素组成(原子分数)
组成信息
化学式
CoAs3
Co
2.00 · 25.0%
As
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.5818
eV/atom
形成能
0.2784
eV/atom
校正后总能量
-39.9173
eV
原始总能量
-39.9173
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
3.9746
总磁矩
2.5742
μB

其他信息

原型 ID

AB3_156_spg166

分解产物

CoAs3

计算时间

2023-03-18 18:31:57.167883

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: agm005488669).

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 agm005488669
data_agm005488669
_cell_length_a     5.46708
_cell_length_b     5.46708
_cell_length_c     5.02972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.26688
_cell_volume       149.91652
_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
  Co1 Co 0.50757 0.49243 0.25000 1.00000
  Co2 Co 0.49243 0.50757 0.75000 1.00000
  As1 As 0.01212 0.98788 0.75000 1.00000
  As2 As 0.98788 0.01212 0.25000 1.00000
  As3 As 0.91524 0.52968 0.75000 1.00000
  As4 As 0.08476 0.47032 0.25000 1.00000
  As5 As 0.47032 0.08476 0.75000 1.00000
  As6 As 0.52968 0.91524 0.25000 1.00000
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