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Cs2Cr2SnSe6

Alexandria ALEX

Alex-ID: agm004583709 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2Cr2SnSe6
Alex-ID
agm004583709
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
328.04
ų
晶胞参数 a
6.7074
Å
晶胞参数 b
6.7074
Å
晶胞参数 c
8.7185
Å
α 角
96.98
°
β 角
96.98
°
γ 角
120.40
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Cr2SnSe6
Cs
2.00 · 18.2%
Cr
2.00 · 18.2%
Sn
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0375
eV/atom
形成能
-0.7303
eV/atom
校正后总能量
-53.9390
eV
原始总能量
-53.9390
eV

电子结构

间接带隙
0.5063
eV
直接带隙
0.5213
eV
费米能级态密度
-0.1569
总磁矩
5.9877
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Cs(CrSe2)4 CsSnSe2 Cs3(Cr5Se8)4 Cs2SnSe3

计算时间

2022-06-23 13:35:16.234224

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: agm004583709).

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 agm004583709
data_agm004583709
_cell_length_a     6.70741
_cell_length_b     6.70741
_cell_length_c     8.71853
_cell_angle_alpha  96.98026
_cell_angle_beta   96.98026
_cell_angle_gamma  120.39951
_cell_volume       328.04362
_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
  Cs1 Cs 0.83591 0.16409 0.00000 1.00000
  Cs2 Cs 0.16409 0.83591 0.00000 1.00000
  Cr1 Cr 0.33267 0.66733 0.50000 1.00000
  Cr2 Cr 0.66733 0.33267 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.69951 0.69951 0.66720 1.00000
  Se2 Se 0.05460 0.40486 0.66574 1.00000
  Se3 Se 0.30049 0.30049 0.33280 1.00000
  Se4 Se 0.40486 0.05460 0.66574 1.00000
  Se5 Se 0.94540 0.59514 0.33426 1.00000
  Se6 Se 0.59514 0.94540 0.33426 1.00000
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