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Ca6SeS5

Alexandria ALEX

Alex-ID: agm006137151 · 空间群: C2/m (#12)

基础信息

化学式
Ca6SeS5
Alex-ID
agm006137151
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
286.25
ų
晶胞参数 a
7.0503
Å
晶胞参数 b
7.0520
Å
晶胞参数 c
7.0519
Å
α 角
60.00
°
β 角
80.40
°
γ 角
70.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6SeS5
Ca
6.00 · 50.0%
S
5.00 · 41.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-2.4044
eV/atom
校正后总能量
-64.9925
eV
原始总能量
-61.6752
eV

电子结构

间接带隙
2.2995
eV
直接带隙
2.9351
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

CaSe CaS

计算时间

2023-09-09 07:42:59.072997

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: agm006137151).

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 agm006137151
data_agm006137151
_cell_length_a     7.05026
_cell_length_b     7.05196
_cell_length_c     7.05187
_cell_angle_alpha  59.99958
_cell_angle_beta   80.40213
_cell_angle_gamma  70.52106
_cell_volume       286.25395
_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 0.74743 0.08424 0.33973 1.00000
  Ca2 Ca 0.25257 0.57603 0.33973 1.00000
  Ca3 Ca 0.25364 0.25515 0.00000 1.00000
  Ca4 Ca 0.74636 0.74485 1.00000 1.00000
  Ca5 Ca 0.74743 0.42397 0.66027 1.00000
  Ca6 Ca 0.25257 0.91576 0.66027 1.00000
  S1 S 0.50000 0.16607 0.66787 1.00000
  S2 S 0.00000 0.33337 0.33325 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 1.00000 0.66663 0.66675 1.00000
  S5 S 0.50000 0.83393 0.33213 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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