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K3Cr2SnSe6

Alexandria ALEX

Alex-ID: agm004635182 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K3Cr2SnSe6
Alex-ID
agm004635182
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
307.94
ų
晶胞参数 a
6.9025
Å
晶胞参数 b
6.9025
Å
晶胞参数 c
7.8177
Å
α 角
98.54
°
β 角
98.54
°
γ 角
120.02
°

组成

元素组成（原子分数）
组成信息
化学式
K3Cr2SnSe6
K
3.00 · 25.0%
Cr
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
-0.7949
eV/atom
校正后总能量
-57.0383
eV
原始总能量
-57.0383
eV

电子结构

间接带隙
0.3811
eV
直接带隙
0.5040
eV
费米能级态密度
0.1227
总磁矩
4.9925
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

K3(CrSe2)5 K3Cr11Se18 K3SnSe3 K4(SnSe2)3

计算时间

2022-06-27 13:40:53.402743

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: agm004635182).

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 agm004635182
data_agm004635182
_cell_length_a     6.90247
_cell_length_b     6.90247
_cell_length_c     7.81766
_cell_angle_alpha  98.54173
_cell_angle_beta   98.54173
_cell_angle_gamma  120.01920
_cell_volume       307.93556
_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
  K1 K 0.15944 0.84056 0.50000 1.00000
  K2 K 0.84056 0.15944 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.33286 0.66714 0.00000 1.00000
  Cr2 Cr 0.66714 0.33286 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93825 0.57551 0.81599 1.00000
  Se2 Se 0.69868 0.69868 0.18244 1.00000
  Se3 Se 0.06175 0.42449 0.18401 1.00000
  Se4 Se 0.57551 0.93825 0.81599 1.00000
  Se5 Se 0.30132 0.30132 0.81756 1.00000
  Se6 Se 0.42449 0.06175 0.18401 1.00000
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