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As4I5Br2

Alexandria ALEX

Alex-ID: agm005683535 · 空间群: P-1 (#2)

基础信息

化学式
As4I5Br2
Alex-ID
agm005683535
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
541.03
ų
晶胞参数 a
16.1315
Å
晶胞参数 b
7.5438
Å
晶胞参数 c
9.4219
Å
α 角
57.94
°
β 角
34.51
°
γ 角
58.27
°

组成

元素组成(原子分数)
组成信息
化学式
As4I5Br2
As
4.00 · 36.4%
I
5.00 · 45.5%
Br
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0522
eV/atom
形成能
-0.1644
eV/atom
校正后总能量
-31.5025
eV
原始总能量
-31.5025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.7783
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_675_spg2

分解产物

AsI3 As AsBr3

计算时间

2023-06-24 06:25:11.700483

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: agm005683535).

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 agm005683535
data_agm005683535
_cell_length_a     16.13151
_cell_length_b     7.54385
_cell_length_c     9.42187
_cell_angle_alpha  57.93550
_cell_angle_beta   34.50584
_cell_angle_gamma  58.27183
_cell_volume       541.02757
_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 0.24823 0.01649 0.57703 1.00000
  As2 As 0.75177 0.98351 0.42297 1.00000
  As3 As 0.50297 0.12619 0.82944 1.00000
  As4 As 0.49703 0.87381 0.17056 1.00000
  I1 I 0.08496 0.79756 0.75842 1.00000
  I2 I 0.91504 0.20244 0.24158 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.37836 0.89326 0.93591 1.00000
  I5 I 0.62164 0.10674 0.06409 1.00000
  Br1 Br 0.17978 0.35686 0.41803 1.00000
  Br2 Br 0.82022 0.64314 0.58197 1.00000
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