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H4SeI

Alexandria ALEX

Alex-ID: agm005771701 · 空间群: Cm (#8)

基础信息

化学式
H4SeI
Alex-ID
agm005771701
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
127.09
ų
晶胞参数 a
7.7357
Å
晶胞参数 b
8.8311
Å
晶胞参数 c
8.8310
Å
α 角
37.35
°
β 角
27.33
°
γ 角
27.33
°

组成

元素组成(原子分数)
组成信息
化学式
H4SeI
H
4.00 · 66.7%
Se
1.00 · 16.7%
I
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.2914
eV/atom
形成能
0.1875
eV/atom
校正后总能量
-16.8746
eV
原始总能量
-16.8746
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
0.2910
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2542_spg8

分解产物

H3Se H9I H3SeI

计算时间

2023-07-10 18:23:32.345574

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: agm005771701).

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 agm005771701
data_agm005771701
_cell_length_a     7.73572
_cell_length_b     8.83114
_cell_length_c     8.83101
_cell_angle_alpha  37.35407
_cell_angle_beta   27.32669
_cell_angle_gamma  27.32673
_cell_volume       127.09199
_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
  H1 H 0.59994 0.04796 0.54394 1.00000
  H2 H 0.28325 0.98155 0.35241 1.00000
  H3 H 0.28323 0.35642 0.97754 1.00000
  H4 H 0.59993 0.54796 0.04395 1.00000
  Se1 Se 0.64548 0.03443 0.03041 1.00000
  I1 I 0.09936 0.54798 0.54396 1.00000
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