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CuAsS

Alexandria ALEX

Alex-ID: agm002183178 · 空间群: Pca2_1 (#29)

Alexandria Database API

基础信息

化学式
CuAsS
Alex-ID
agm002183178
元素数
3
位点数
12
空间群
Pca2_1 (#29)
晶系
orthorhombic
体积
207.25
ų
晶胞参数 a
5.7890
Å
晶胞参数 b
6.0524
Å
晶胞参数 c
5.9153
Å
α 角
90.00
°
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
CuAsS
As
4.00 · 33.3%
S
4.00 · 33.3%
Cu
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1185
eV/atom
形成能
-0.2587
eV/atom
校正后总能量
-54.8526
eV
原始总能量
-52.1988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0663
eV
费米能级态密度
4.8279
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10099_spg29

分解产物

CuAsS

计算时间

2023-03-26 23:11:54.634669

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: agm002183178).

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 agm002183178
data_agm002183178
_cell_length_a     5.78895
_cell_length_b     6.05238
_cell_length_c     5.91530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00007
_cell_angle_gamma  90.00000
_cell_volume       207.25393
_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
  As1 As 0.39273 0.88947 0.37073 1.00000
  As2 As 0.89273 0.61053 0.37073 1.00000
  As3 As 0.39273 0.38947 0.62927 1.00000
  As4 As 0.89273 0.11053 0.62927 1.00000
  S1 S 0.61189 0.10303 0.14006 1.00000
  S2 S 0.11189 0.39697 0.14006 1.00000
  S3 S 0.11189 0.89697 0.85994 1.00000
  S4 S 0.61189 0.60303 0.85994 1.00000
  Cu1 Cu 0.50238 0.49289 0.23290 1.00000
  Cu2 Cu 0.50238 0.99289 0.76710 1.00000
  Cu3 Cu 0.00238 0.00711 0.23290 1.00000
  Cu4 Cu 0.00238 0.50711 0.76710 1.00000
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