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CrBr2

Alexandria ALEX

Alex-ID: agm005509907 · 空间群: P6_3/mmc (#194)

基础信息

化学式
CrBr2
Alex-ID
agm005509907
元素数
2
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
564.51
ų
晶胞参数 a
7.0166
Å
晶胞参数 b
7.0166
Å
晶胞参数 c
13.2398
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CrBr2
Cr
4.00 · 33.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.7624
eV/atom
形成能
0.0696
eV/atom
校正后总能量
-51.0411
eV
原始总能量
-51.0411
eV

电子结构

间接带隙
0.0231
eV
直接带隙
0.0268
eV
费米能级态密度
6.3661
总磁矩
15.9989
μB

其他信息

原型 ID

AB2_2214_spg194

分解产物

CrBr3 Cr

计算时间

2023-04-03 22:42:27

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: agm005509907).

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 agm005509907
data_agm005509907
_cell_length_a     7.01665
_cell_length_b     7.01665
_cell_length_c     13.23980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       564.50968
_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 0.33333 0.66667 0.85741 1.00000
  Cr2 Cr 0.66667 0.33333 0.35741 1.00000
  Cr3 Cr 0.66667 0.33333 0.14259 1.00000
  Cr4 Cr 0.33333 0.66667 0.64259 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.83335 0.66670 0.25000 1.00000
  Br4 Br 0.16665 0.33330 0.75000 1.00000
  Br5 Br 0.33330 0.16665 0.25000 1.00000
  Br6 Br 0.83335 0.16665 0.25000 1.00000
  Br7 Br 0.16665 0.83335 0.75000 1.00000
  Br8 Br 0.66670 0.83335 0.75000 1.00000
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