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YHSe2

Alexandria ALEX

Alex-ID: agm003079331 · 空间群: Cmcm (#63)

基础信息

化学式
YHSe2
Alex-ID
agm003079331
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
209.17
ų
晶胞参数 a
8.0540
Å
晶胞参数 b
7.9878
Å
晶胞参数 c
7.9878
Å
α 角
50.82
°
β 角
111.42
°
γ 角
68.58
°

组成

元素组成(原子分数)
组成信息
化学式
YHSe2
Y
2.00 · 25.0%
H
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1647
eV/atom
形成能
-1.0568
eV/atom
校正后总能量
-41.8226
eV
原始总能量
-41.8226
eV

电子结构

间接带隙
1.1190
eV
直接带隙
1.1685
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1712_spg63

分解产物

H2Se Y2Se3

计算时间

2015-08-12 19:17:28

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: agm003079331).

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 agm003079331
data_agm003079331
_cell_length_a     8.05398
_cell_length_b     7.98781
_cell_length_c     7.98781
_cell_angle_alpha  50.81521
_cell_angle_beta   111.41598
_cell_angle_gamma  68.58402
_cell_volume       209.16721
_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
  Y1 Y 0.75000 0.95638 0.45638 1.00000
  Y2 Y 0.25000 0.04362 0.54362 1.00000
  H1 H 0.75000 0.12233 0.62233 1.00000
  H2 H 0.25000 0.87767 0.37767 1.00000
  Se1 Se 0.24997 0.14193 0.12458 1.00000
  Se2 Se 0.25003 0.62458 0.64193 1.00000
  Se3 Se 0.75003 0.85807 0.87542 1.00000
  Se4 Se 0.74997 0.37542 0.35807 1.00000
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