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SeIF

Alexandria ALEX

Alex-ID: agm003608669 · 空间群: P-1 (#2)

基础信息

化学式
SeIF
Alex-ID
agm003608669
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
219.41
ų
晶胞参数 a
6.0739
Å
晶胞参数 b
8.2808
Å
晶胞参数 c
5.0635
Å
α 角
99.97
°
β 角
114.26
°
γ 角
71.08
°

组成

元素组成(原子分数)
组成信息
化学式
SeIF
Se
2.00 · 33.3%
I
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1835
eV/atom
形成能
-0.6972
eV/atom
校正后总能量
-17.1060
eV
原始总能量
-17.1060
eV

电子结构

间接带隙
1.3939
eV
直接带隙
1.6619
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7906_spg2

分解产物

SeI3 Se SeF4

计算时间

2022-03-15 11:58:47.578785

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: agm003608669).

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 agm003608669
data_agm003608669
_cell_length_a     6.07388
_cell_length_b     8.28079
_cell_length_c     5.06346
_cell_angle_alpha  99.96573
_cell_angle_beta   114.25938
_cell_angle_gamma  71.07977
_cell_volume       219.40627
_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
  Se1 Se 0.83301 0.94788 0.59292 1.00000
  Se2 Se 0.61249 0.24373 0.44744 1.00000
  I1 I 0.00946 0.33616 0.73631 1.00000
  I2 I 0.43603 0.85546 0.30405 1.00000
  F1 F 0.48857 0.37988 0.11422 1.00000
  F2 F 0.95693 0.81175 0.92617 1.00000
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