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CrSnSe2

Alexandria ALEX

Alex-ID: agm005802129 · 空间群: C2/m (#12)

基础信息

化学式
CrSnSe2
Alex-ID
agm005802129
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
199.87
ų
晶胞参数 a
3.6418
Å
晶胞参数 b
6.3875
Å
晶胞参数 c
9.2290
Å
α 角
103.18
°
β 角
90.00
°
γ 角
106.56
°

组成

元素组成(原子分数)
组成信息
化学式
CrSnSe2
Cr
2.00 · 25.0%
Sn
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1224
eV/atom
形成能
-0.3150
eV/atom
校正后总能量
-43.7345
eV
原始总能量
-43.7345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
3.1250
总磁矩
6.5221
μB

其他信息

原型 ID

ABC2_864_spg12

分解产物

SnSe Cr2Se3 Sn

计算时间

2023-07-11 23:49:40.639410

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: agm005802129).

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 agm005802129
data_agm005802129
_cell_length_a     3.64183
_cell_length_b     6.38750
_cell_length_c     9.22900
_cell_angle_alpha  103.18008
_cell_angle_beta   90.00068
_cell_angle_gamma  106.56268
_cell_volume       199.87162
_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 0.13643 0.27286 0.89454 1.00000
  Cr2 Cr 0.86357 0.72714 0.10546 1.00000
  Sn1 Sn 0.64575 0.29149 0.41120 1.00000
  Sn2 Sn 0.35425 0.70851 0.58880 1.00000
  Se1 Se 0.65477 0.30953 0.08422 1.00000
  Se2 Se 0.41172 0.82345 0.29905 1.00000
  Se3 Se 0.58828 0.17655 0.70095 1.00000
  Se4 Se 0.34523 0.69047 0.91578 1.00000
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