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Zn3H8Se

Alexandria ALEX

Alex-ID: agm007264334 · 空间群: C2/m (#12)

基础信息

化学式
Zn3H8Se
Alex-ID
agm007264334
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
132.94
ų
晶胞参数 a
5.6359
Å
晶胞参数 b
5.6359
Å
晶胞参数 c
5.4917
Å
α 角
66.81
°
β 角
66.81
°
γ 角
58.68
°

组成

元素组成(原子分数)
组成信息
化学式
Zn3H8Se
Zn
3.00 · 25.0%
H
8.00 · 66.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1743
eV/atom
形成能
0.0356
eV/atom
校正后总能量
-32.8155
eV
原始总能量
-32.8155
eV

电子结构

间接带隙
0.1692
eV
直接带隙
0.3396
eV
费米能级态密度
0.5836
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_767_spg12

分解产物

ZnH2 H2 ZnSe

计算时间

2024-02-09 01:49:18

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: agm007264334).

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 agm007264334
data_agm007264334
_cell_length_a     5.63591
_cell_length_b     5.63591
_cell_length_c     5.49171
_cell_angle_alpha  66.80848
_cell_angle_beta   66.80848
_cell_angle_gamma  58.67822
_cell_volume       132.94174
_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
  Zn1 Zn 0.27559 0.27559 0.20569 1.00000
  Zn2 Zn 0.72441 0.72441 0.79431 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.08480 0.61890 0.10471 1.00000
  H2 H 0.61890 0.08480 0.10471 1.00000
  H3 H 0.30691 0.30691 0.57239 1.00000
  H4 H 0.91520 0.38110 0.89529 1.00000
  H5 H 0.38110 0.91520 0.89529 1.00000
  H6 H 0.69309 0.69309 0.42761 1.00000
  H7 H 0.39182 0.39182 0.47321 1.00000
  H8 H 0.60818 0.60818 0.52679 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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