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CaCrSe

Alexandria ALEX

Alex-ID: agm004099080 · 空间群: I4mm (#107)

基础信息

化学式
CaCrSe
Alex-ID
agm004099080
元素数
3
位点数
3
空间群
I4mm (#107)
晶系
tetragonal
体积
69.36
ų
晶胞参数 a
6.0246
Å
晶胞参数 b
6.0235
Å
晶胞参数 c
3.5600
Å
α 角
72.83
°
β 角
72.80
°
γ 角
34.37
°

组成

元素组成(原子分数)
组成信息
化学式
CaCrSe
Cr
1.00 · 33.3%
Ca
1.00 · 33.3%
Se
1.00 · 33.3%

能量与稳定性

凸包上方能量
1.1028
eV/atom
形成能
-0.2483
eV/atom
校正后总能量
-15.8610
eV
原始总能量
-15.8610
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
3.2064
总磁矩
4.1800
μB

其他信息

原型 ID

ABC_4_spg107

分解产物

Cr CaSe

计算时间

2022-12-07 02:07:19

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: agm004099080).

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 agm004099080
data_agm004099080
_cell_length_a     6.02456
_cell_length_b     6.02352
_cell_length_c     3.56004
_cell_angle_alpha  72.82927
_cell_angle_beta   72.79740
_cell_angle_gamma  34.37333
_cell_volume       69.36214
_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 0.29320 0.29320 0.70680 1.00000
  Ca1 Ca 0.00431 0.00431 0.99569 1.00000
  Se1 Se 0.70249 0.70249 0.29751 1.00000
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