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Cu2AgAsS4

Alexandria ALEX

Alex-ID: agm018937484 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
Cu2AgAsS4
Alex-ID
agm018937484
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
321.03
ų
晶胞参数 a
6.3200
Å
晶胞参数 b
6.5179
Å
晶胞参数 c
7.7933
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
Cu2AgAsS4
Cu
4.00 · 25.0%
Ag
2.00 · 12.5%
As
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.4747
eV/atom
校正后总能量
-72.2562
eV
原始总能量
-66.9485
eV

电子结构

间接带隙
0.0414
eV
直接带隙
0.0424
eV
费米能级态密度
1.7256
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_5_spg31

分解产物

Ag3AsS4 Cu3AsS4

计算时间

2024-12-12 06:30:08

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: agm018937484).

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 agm018937484
data_agm018937484
_cell_length_a     6.32004
_cell_length_b     6.51787
_cell_length_c     7.79331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.03114
_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
  Cu1 Cu 0.00566 0.67249 0.24953 1.00000
  Cu2 Cu 0.00566 0.67249 0.75047 1.00000
  Cu3 Cu 0.50566 0.32751 0.25047 1.00000
  Cu4 Cu 0.50566 0.32751 0.74953 1.00000
  Ag1 Ag 0.00897 0.15259 0.50000 1.00000
  Ag2 Ag 0.50897 0.84741 0.00000 1.00000
  As1 As 0.50073 0.82025 0.50000 1.00000
  As2 As 0.00073 0.17975 0.00000 1.00000
  S1 S 0.36932 0.65621 0.26743 1.00000
  S2 S 0.36932 0.65621 0.73257 1.00000
  S3 S 0.86932 0.34379 0.23257 1.00000
  S4 S 0.86932 0.34379 0.76743 1.00000
  S5 S 0.85885 0.78828 0.50000 1.00000
  S6 S 0.35885 0.21172 0.00000 1.00000
  S7 S 0.40957 0.15789 0.50000 1.00000
  S8 S 0.90957 0.84211 0.00000 1.00000
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