导航

HEAS Data Platform · 材料科学计算数据库

In3(IBr)2

Alexandria ALEX

Alex-ID: agm003304528 · 空间群: C2/m (#12)

基础信息

化学式
In3(IBr)2
Alex-ID
agm003304528
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
276.34
ų
晶胞参数 a
4.6248
Å
晶胞参数 b
7.4329
Å
晶胞参数 c
8.6697
Å
α 角
101.91
°
β 角
90.03
°
γ 角
108.20
°

组成

元素组成(原子分数)
组成信息
化学式
In3(IBr)2
In
3.00 · 42.9%
I
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
-0.5206
eV/atom
校正后总能量
-18.3994
eV
原始总能量
-18.3994
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
3.2029
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_98_spg12

分解产物

InI2 In2Br3 InI

计算时间

2022-01-23 05:06:27.681924

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: agm003304528).

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 agm003304528
data_agm003304528
_cell_length_a     4.62475
_cell_length_b     7.43291
_cell_length_c     8.66969
_cell_angle_alpha  101.91233
_cell_angle_beta   90.02543
_cell_angle_gamma  108.20351
_cell_volume       276.33522
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.77806 0.55242 0.26714 1.00000
  In3 In 0.22194 0.44758 0.73286 1.00000
  I1 I 0.88202 0.76510 0.65170 1.00000
  I2 I 0.11798 0.23490 0.34830 1.00000
  Br1 Br 0.62279 0.24627 0.91520 1.00000
  Br2 Br 0.37721 0.75373 0.08480 1.00000
获取直接链接