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CaCu(PS3)2

Alexandria ALEX

Alex-ID: agm004979527 · 空间群: C2/c (#15)

基础信息

化学式
CaCu(PS3)2
Alex-ID
agm004979527
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
455.98
ų
晶胞参数 a
7.4638
Å
晶胞参数 b
8.3765
Å
晶胞参数 c
8.3765
Å
α 角
80.53
°
β 角
68.99
°
γ 角
68.99
°

组成

元素组成(原子分数)
组成信息
化学式
CaCu(PS3)2
Ca
2.00 · 10.0%
Cu
2.00 · 10.0%
P
4.00 · 20.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1650
eV/atom
形成能
-0.8710
eV/atom
校正后总能量
-100.9125
eV
原始总能量
-92.9510
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
5.3511
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_426_spg15

分解产物

CuPS3 CaPS3

计算时间

2022-08-01 12:43:52.952304

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: agm004979527).

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 agm004979527
data_agm004979527
_cell_length_a     7.46379
_cell_length_b     8.37650
_cell_length_c     8.37650
_cell_angle_alpha  80.53248
_cell_angle_beta   68.98707
_cell_angle_gamma  68.98707
_cell_volume       455.97809
_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
  Ca1 Ca 0.25000 0.85078 0.14922 1.00000
  Ca2 Ca 0.75000 0.14922 0.85078 1.00000
  Cu1 Cu 0.25000 0.21576 0.78424 1.00000
  Cu2 Cu 0.75000 0.78424 0.21576 1.00000
  P1 P 0.32919 0.76980 0.63733 1.00000
  P2 P 0.17081 0.36267 0.23020 1.00000
  P3 P 0.67081 0.23020 0.36267 1.00000
  P4 P 0.82919 0.63733 0.76980 1.00000
  S1 S 0.16884 0.95782 0.81748 1.00000
  S2 S 0.33116 0.18252 0.04218 1.00000
  S3 S 0.83116 0.04218 0.18252 1.00000
  S4 S 0.66884 0.81748 0.95782 1.00000
  S5 S 0.42413 0.87459 0.39447 1.00000
  S6 S 0.07587 0.60553 0.12541 1.00000
  S7 S 0.57587 0.12541 0.60553 1.00000
  S8 S 0.92413 0.39447 0.87459 1.00000
  S9 S 0.05260 0.70807 0.58692 1.00000
  S10 S 0.44740 0.41308 0.29193 1.00000
  S11 S 0.94740 0.29193 0.41308 1.00000
  S12 S 0.55260 0.58692 0.70807 1.00000
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