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Cr4B

Alexandria ALEX

Alex-ID: agm005505239 · 空间群: F222 (#22)

基础信息

化学式
Cr4B
Alex-ID
agm005505239
元素数
2
位点数
10
空间群
F222 (#22)
晶系
orthorhombic
体积
107.72
ų
晶胞参数 a
7.9898
Å
晶胞参数 b
7.3875
Å
晶胞参数 c
4.2175
Å
α 角
82.14
°
β 角
66.34
°
γ 角
31.53
°

组成

元素组成(原子分数)
组成信息
化学式
Cr4B
Cr
8.00 · 80.0%
B
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2916
eV/atom
形成能
0.0573
eV/atom
校正后总能量
-89.7691
eV
原始总能量
-89.7691
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
12.2260
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_348_spg22

分解产物

Cr2B Cr

计算时间

2023-03-19 16:48:58.324160

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: agm005505239).

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 agm005505239
data_agm005505239
_cell_length_a     7.98981
_cell_length_b     7.38750
_cell_length_c     4.21753
_cell_angle_alpha  82.13622
_cell_angle_beta   66.33684
_cell_angle_gamma  31.52694
_cell_volume       107.71611
_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 0.83463 0.83463 0.66537 1.00000
  Cr2 Cr 0.66537 0.66537 0.83463 1.00000
  Cr3 Cr 0.91426 0.91426 0.08574 1.00000
  Cr4 Cr 0.08574 0.08574 0.91426 1.00000
  Cr5 Cr 0.41994 0.08006 0.41994 1.00000
  Cr6 Cr 0.34447 0.65553 0.34447 1.00000
  Cr7 Cr 0.08006 0.41994 0.08006 1.00000
  Cr8 Cr 0.65553 0.34447 0.65553 1.00000
  B1 B 0.12514 0.12514 0.37486 1.00000
  B2 B 0.37486 0.37486 0.12514 1.00000
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