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HSeI

Alexandria ALEX

Alex-ID: agm005614865 · 空间群: P-1 (#2)

基础信息

化学式
HSeI
Alex-ID
agm005614865
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
443.20
ų
晶胞参数 a
5.8781
Å
晶胞参数 b
11.2074
Å
晶胞参数 c
12.6012
Å
α 角
83.16
°
β 角
137.28
°
γ 角
119.88
°

组成

元素组成(原子分数)
组成信息
化学式
HSeI
H
4.00 · 33.3%
Se
4.00 · 33.3%
I
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2149
eV/atom
形成能
0.1489
eV/atom
校正后总能量
-31.3348
eV
原始总能量
-31.3348
eV

电子结构

间接带隙
0.5051
eV
直接带隙
0.6926
eV
费米能级态密度
-0.3230
总磁矩
4.0010
μB

其他信息

原型 ID

ABC_10942_spg2

分解产物

H2SeI2 Se

计算时间

2023-06-19 10:27:12.419214

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: agm005614865).

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 agm005614865
data_agm005614865
_cell_length_a     5.87813
_cell_length_b     11.20742
_cell_length_c     12.60125
_cell_angle_alpha  83.15891
_cell_angle_beta   137.27980
_cell_angle_gamma  119.88363
_cell_volume       443.19891
_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 0.74027 0.21992 0.46564 1.00000
  H2 H 0.38302 0.27660 0.52159 1.00000
  H3 H 0.61698 0.72340 0.47841 1.00000
  H4 H 0.25973 0.78008 0.53436 1.00000
  Se1 Se 0.10038 0.71859 0.04329 1.00000
  Se2 Se 0.31520 0.77317 0.94494 1.00000
  Se3 Se 0.68480 0.22683 0.05506 1.00000
  Se4 Se 0.89962 0.28141 0.95671 1.00000
  I1 I 0.11085 0.59976 0.35521 1.00000
  I2 I 0.63004 0.09291 0.34857 1.00000
  I3 I 0.36996 0.90709 0.65143 1.00000
  I4 I 0.88914 0.40024 0.64479 1.00000
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