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CrSb2

Alexandria ALEX

Alex-ID: agm005460122 · 空间群: I4/mcm (#140)

基础信息

化学式
CrSb2
Alex-ID
agm005460122
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
122.92
ų
晶胞参数 a
5.4434
Å
晶胞参数 b
5.4434
Å
晶胞参数 c
5.4434
Å
α 角
106.28
°
β 角
106.28
°
γ 角
116.06
°

组成

元素组成(原子分数)
组成信息
化学式
CrSb2
Cr
2.00 · 33.3%
Sb
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1318
eV/atom
形成能
0.1318
eV/atom
校正后总能量
-34.9455
eV
原始总能量
-34.9455
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
2.9925
总磁矩
4.1188
μB

其他信息

原型 ID

AB2_36_spg12

分解产物

Sb Cr

计算时间

2023-03-20 16:27:56.356930

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: agm005460122).

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 agm005460122
data_agm005460122
_cell_length_a     5.44345
_cell_length_b     5.44345
_cell_length_c     5.44345
_cell_angle_alpha  106.27909
_cell_angle_beta   106.27909
_cell_angle_gamma  116.06351
_cell_volume       122.91873
_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 0.25000 0.25000 0.00000 1.00000
  Cr2 Cr 0.75000 0.75000 0.00000 1.00000
  Sb1 Sb 0.15927 0.65927 0.81854 1.00000
  Sb2 Sb 0.84073 0.34073 0.18146 1.00000
  Sb3 Sb 0.34073 0.15927 0.50000 1.00000
  Sb4 Sb 0.65927 0.84073 0.50000 1.00000
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