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Ca4Se3S

Alexandria ALEX

Alex-ID: agm006013255 · 空间群: P2/c (#13)

基础信息

化学式
Ca4Se3S
Alex-ID
agm006013255
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
411.34
ų
晶胞参数 a
7.2264
Å
晶胞参数 b
7.2300
Å
晶胞参数 c
8.3510
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.48
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Se3S
Ca
8.00 · 50.0%
S
2.00 · 12.5%
Se
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-2.1350
eV/atom
校正后总能量
-79.3745
eV
原始总能量
-78.0476
eV

电子结构

间接带隙
2.1077
eV
直接带隙
2.1077
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

CaSe CaS

计算时间

2023-10-06 18:08:46.206059

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: agm006013255).

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 agm006013255
data_agm006013255
_cell_length_a     7.22637
_cell_length_b     7.22998
_cell_length_c     8.35096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47551
_cell_volume       411.34462
_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 0.99539 0.24814 0.62926 1.00000
  Ca2 Ca 0.50157 0.24245 0.87923 1.00000
  Ca3 Ca 0.49539 0.24814 0.37074 1.00000
  Ca4 Ca 0.00157 0.24245 0.12077 1.00000
  Ca5 Ca 0.99843 0.75755 0.87923 1.00000
  Ca6 Ca 0.50461 0.75186 0.62926 1.00000
  Ca7 Ca 0.49843 0.75755 0.12077 1.00000
  Ca8 Ca 0.00461 0.75186 0.37074 1.00000
  S1 S 0.75000 0.00000 0.87637 1.00000
  S2 S 0.25000 0.00000 0.12363 1.00000
  Se1 Se 0.75000 0.00000 0.37404 1.00000
  Se2 Se 0.25000 0.00000 0.62596 1.00000
  Se3 Se 0.75000 0.50000 0.62598 1.00000
  Se4 Se 0.75000 0.50000 0.12427 1.00000
  Se5 Se 0.25000 0.50000 0.37402 1.00000
  Se6 Se 0.25000 0.50000 0.87573 1.00000
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