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In4Hg3I4

Alexandria ALEX

Alex-ID: agm005702934 · 空间群: P-1 (#2)

基础信息

化学式
In4Hg3I4
Alex-ID
agm005702934
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
410.90
ų
晶胞参数 a
6.7844
Å
晶胞参数 b
6.8912
Å
晶胞参数 c
14.8819
Å
α 角
92.94
°
β 角
140.49
°
γ 角
74.10
°

组成

元素组成(原子分数)
组成信息
化学式
In4Hg3I4
In
4.00 · 36.4%
Hg
3.00 · 27.3%
I
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-0.2845
eV/atom
校正后总能量
-21.4916
eV
原始总能量
-21.4916
eV

电子结构

间接带隙
1.1220
eV
直接带隙
1.4472
eV
费米能级态密度
-0.0065
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_207_spg2

分解产物

Hg InI

计算时间

2023-06-29 23:39:49.166801

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: agm005702934).

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 agm005702934
data_agm005702934
_cell_length_a     6.78436
_cell_length_b     6.89121
_cell_length_c     14.88194
_cell_angle_alpha  92.93875
_cell_angle_beta   140.48788
_cell_angle_gamma  74.09818
_cell_volume       410.90261
_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 0.25940 0.74283 0.46420 1.00000
  In2 In 0.56525 0.53533 0.19865 1.00000
  In3 In 0.43475 0.46467 0.80135 1.00000
  In4 In 0.74060 0.25717 0.53580 1.00000
  Hg1 Hg 0.66256 0.07234 0.14434 1.00000
  Hg2 Hg 0.33744 0.92766 0.85566 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.73003 0.81116 0.45849 1.00000
  I2 I 0.91912 0.54617 0.82284 1.00000
  I3 I 0.08088 0.45383 0.17716 1.00000
  I4 I 0.26997 0.18884 0.54151 1.00000
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