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YH2Se

Alexandria ALEX

Alex-ID: agm002071905 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
YH2Se
Alex-ID
agm002071905
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
242.35
ų
晶胞参数 a
6.0220
Å
晶胞参数 b
4.0777
Å
晶胞参数 c
10.0450
Å
α 角
90.00
°
β 角
100.72
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
YH2Se
Y
4.00 · 25.0%
H
8.00 · 50.0%
Se
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1511
eV/atom
形成能
-0.9653
eV/atom
校正后总能量
-81.1774
eV
原始总能量
-81.1774
eV

电子结构

间接带隙
2.2329
eV
直接带隙
2.2509
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_5142_spg8

分解产物

YHSe H2

计算时间

2023-03-28 16:30:25.037505

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: agm002071905).

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 agm002071905
data_agm002071905
_cell_length_a     6.02199
_cell_length_b     4.07766
_cell_length_c     10.04496
_cell_angle_alpha  90.00000
_cell_angle_beta   100.72132
_cell_angle_gamma  90.00000
_cell_volume       242.35457
_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 0.08211 0.00000 0.50826 1.00000
  Y2 Y 0.08211 0.50000 0.00826 1.00000
  Y3 Y 0.48991 0.00000 0.26430 1.00000
  Y4 Y 0.48991 0.50000 0.76430 1.00000
  H1 H 0.39501 0.00000 0.68142 1.00000
  H2 H 0.39501 0.50000 0.18142 1.00000
  H3 H 0.73673 0.00000 0.44153 1.00000
  H4 H 0.73673 0.50000 0.94153 1.00000
  H5 H 0.92996 0.00000 0.87255 1.00000
  H6 H 0.92996 0.50000 0.37255 1.00000
  H7 H 0.84705 0.00000 0.92389 1.00000
  H8 H 0.84705 0.50000 0.42389 1.00000
  Se1 Se 0.40374 0.00000 0.96853 1.00000
  Se2 Se 0.40374 0.50000 0.46853 1.00000
  Se3 Se 0.98506 0.00000 0.20317 1.00000
  Se4 Se 0.98506 0.50000 0.70317 1.00000
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