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CoAs4

Alexandria ALEX

Alex-ID: agm010170534 · 空间群: P2_1/c (#14)

基础信息

化学式
CoAs4
Alex-ID
agm010170534
元素数
2
位点数
10
空间群
P2_1/c (#14)
晶系
monoclinic
体积
180.41
ų
晶胞参数 a
5.0710
Å
晶胞参数 b
5.1001
Å
晶胞参数 c
7.1004
Å
α 角
79.24
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CoAs4
Co
2.00 · 20.0%
As
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.1478
eV/atom
形成能
-0.0949
eV/atom
校正后总能量
-52.3925
eV
原始总能量
-52.3925
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
2.0307
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_19_spg1

分解产物

CoAs3 As

计算时间

2024-05-28 18:03:42.878656

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: agm010170534).

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 agm010170534
data_agm010170534
_cell_length_a     5.07095
_cell_length_b     5.10012
_cell_length_c     7.10042
_cell_angle_alpha  79.24144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.40644
_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 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  As1 As 0.68794 0.19483 0.25324 1.00000
  As2 As 0.18794 0.80517 0.24676 1.00000
  As3 As 0.31206 0.80517 0.74676 1.00000
  As4 As 0.81206 0.19483 0.75324 1.00000
  As5 As 0.17889 0.35972 0.92960 1.00000
  As6 As 0.67889 0.64028 0.57040 1.00000
  As7 As 0.82111 0.64028 0.07040 1.00000
  As8 As 0.32111 0.35972 0.42960 1.00000
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