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I2Br3

Alexandria ALEX

Alex-ID: agm005530438 · 空间群: P-1 (#2)

基础信息

化学式
I2Br3
Alex-ID
agm005530438
元素数
2
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
476.08
ų
晶胞参数 a
11.2422
Å
晶胞参数 b
4.8313
Å
晶胞参数 c
11.8102
Å
α 角
89.75
°
β 角
130.10
°
γ 角
79.49
°

组成

元素组成(原子分数)
组成信息
化学式
I2Br3
I
4.00 · 40.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
0.0063
eV/atom
校正后总能量
-16.1743
eV
原始总能量
-16.1743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
5.8113
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_991_spg2

分解产物

IBr Br

计算时间

2023-05-26 15:58:02.195263

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: agm005530438).

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 agm005530438
data_agm005530438
_cell_length_a     11.24218
_cell_length_b     4.83130
_cell_length_c     11.81024
_cell_angle_alpha  89.75085
_cell_angle_beta   130.09663
_cell_angle_gamma  79.48570
_cell_volume       476.07881
_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
  I1 I 0.53186 0.80549 0.71299 1.00000
  I2 I 0.46814 0.19452 0.28701 1.00000
  I3 I 0.96821 0.19398 0.28698 1.00000
  I4 I 0.03179 0.80603 0.71302 1.00000
  Br1 Br 0.24998 0.50041 0.99999 1.00000
  Br2 Br 0.75003 0.49959 0.00001 1.00000
  Br3 Br 0.24017 0.23780 0.32465 1.00000
  Br4 Br 0.25982 0.76224 0.67531 1.00000
  Br5 Br 0.74018 0.23776 0.32469 1.00000
  Br6 Br 0.75983 0.76220 0.67535 1.00000
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