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AsBr3

Alexandria ALEX

Alex-ID: agm005498946 · 空间群: Cmcm (#63)

基础信息

化学式
AsBr3
Alex-ID
agm005498946
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
357.16
ų
晶胞参数 a
8.2348
Å
晶胞参数 b
8.2348
Å
晶胞参数 c
5.2716
Å
α 角
90.00
°
β 角
90.00
°
γ 角
92.39
°

组成

元素组成(原子分数)
组成信息
化学式
AsBr3
As
2.00 · 25.0%
Br
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2131
eV/atom
形成能
-0.2338
eV/atom
校正后总能量
-21.2064
eV
原始总能量
-21.2064
eV

电子结构

间接带隙
0.0094
eV
直接带隙
0.0094
eV
费米能级态密度
3.8281
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1506_spg63

分解产物

AsBr3

计算时间

2023-03-18 08:33:36.223278

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: agm005498946).

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 agm005498946
data_agm005498946
_cell_length_a     8.23475
_cell_length_b     8.23475
_cell_length_c     5.27161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.38736
_cell_volume       357.16357
_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
  As1 As 0.48467 0.51533 0.25000 1.00000
  As2 As 0.51533 0.48467 0.75000 1.00000
  Br1 Br 0.97619 0.02381 0.75000 1.00000
  Br2 Br 0.02381 0.97619 0.25000 1.00000
  Br3 Br 0.79990 0.52348 0.75000 1.00000
  Br4 Br 0.20010 0.47652 0.25000 1.00000
  Br5 Br 0.47652 0.20010 0.75000 1.00000
  Br6 Br 0.52348 0.79990 0.25000 1.00000
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