导航

HEAS Data Platform · 材料科学计算数据库

Hg2IrBr8

Alexandria ALEX

Alex-ID: agm005884792 · 空间群: C2/m (#12)

基础信息

化学式
Hg2IrBr8
Alex-ID
agm005884792
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
401.67
ų
晶胞参数 a
6.8747
Å
晶胞参数 b
8.5598
Å
晶胞参数 c
8.5598
Å
α 角
53.08
°
β 角
93.68
°
γ 角
93.68
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2IrBr8
Hg
2.00 · 18.2%
Ir
1.00 · 9.1%
Br
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
-0.2816
eV/atom
校正后总能量
-26.0638
eV
原始总能量
-26.0638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0319
eV
费米能级态密度
5.6201
总磁矩
1.0845
μB

其他信息

原型 ID

AB2C8_331_spg12

分解产物

HgBr2 IrBr3 Br

计算时间

2023-09-24 22:36:24

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: agm005884792).

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 agm005884792
data_agm005884792
_cell_length_a     6.87465
_cell_length_b     8.55981
_cell_length_c     8.55977
_cell_angle_alpha  53.08174
_cell_angle_beta   93.68279
_cell_angle_gamma  93.68289
_cell_volume       401.66981
_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
  Hg1 Hg 0.61785 0.17054 0.17053 1.00000
  Hg2 Hg 0.38215 0.82946 0.82947 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.21914 0.71519 0.16929 1.00000
  Br2 Br 0.78086 0.83071 0.28481 1.00000
  Br3 Br 0.19041 0.14347 0.14347 1.00000
  Br4 Br 0.80959 0.85653 0.85653 1.00000
  Br5 Br 0.21914 0.16929 0.71519 1.00000
  Br6 Br 0.78086 0.28481 0.83071 1.00000
  Br7 Br 0.59703 0.33398 0.33398 1.00000
  Br8 Br 0.40297 0.66602 0.66602 1.00000
获取直接链接