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Cr5SnSe8

Alexandria ALEX

Alex-ID: agm006114858 · 空间群: Cm (#8)

基础信息

化学式
Cr5SnSe8
Alex-ID
agm006114858
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
307.57
ų
晶胞参数 a
3.6722
Å
晶胞参数 b
8.9744
Å
晶胞参数 c
9.8349
Å
α 角
104.73
°
β 角
100.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cr5SnSe8
Cr
5.00 · 35.7%
Sn
1.00 · 7.1%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0339
eV/atom
形成能
-0.4665
eV/atom
校正后总能量
-86.5757
eV
原始总能量
-86.5757
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0303
eV
费米能级态密度
3.1415
总磁矩
16.0047
μB

其他信息

原型 ID

AB5C8_145_spg8

分解产物

SnSe Cr2Se3 Sn

计算时间

2023-08-11 03:13:27.827454

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: agm006114858).

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 agm006114858
data_agm006114858
_cell_length_a     3.67224
_cell_length_b     8.97437
_cell_length_c     9.83491
_cell_angle_alpha  104.72989
_cell_angle_beta   100.75990
_cell_angle_gamma  89.99998
_cell_volume       307.57193
_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
  Cr1 Cr 0.29807 0.67453 0.59615 1.00000
  Cr2 Cr 0.70628 0.32649 0.41256 1.00000
  Cr3 Cr 0.34626 0.02999 0.69252 1.00000
  Cr4 Cr 0.65761 0.96557 0.31522 1.00000
  Cr5 Cr 0.00547 0.00092 0.01094 1.00000
  Sn1 Sn 0.45459 0.53290 0.90919 1.00000
  Se1 Se 0.23804 0.14480 0.47607 1.00000
  Se2 Se 0.76548 0.84376 0.53096 1.00000
  Se3 Se 0.17807 0.48960 0.35614 1.00000
  Se4 Se 0.83422 0.50257 0.66845 1.00000
  Se5 Se 0.08406 0.81213 0.16811 1.00000
  Se6 Se 0.92143 0.18141 0.84287 1.00000
  Se7 Se 0.43072 0.84254 0.86144 1.00000
  Se8 Se 0.57970 0.15279 0.15940 1.00000
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