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ZnSeO8

Alexandria ALEX

Alex-ID: agm024367024 · 空间群: C2/c (#15)

基础信息

化学式
ZnSeO8
Alex-ID
agm024367024
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
284.12
ų
晶胞参数 a
5.6899
Å
晶胞参数 b
5.7080
Å
晶胞参数 c
8.8734
Å
α 角
83.14
°
β 角
83.58
°
γ 角
87.03
°

组成

元素组成(原子分数)
组成信息
化学式
ZnSeO8
Zn
2.00 · 10.0%
Se
2.00 · 10.0%
O
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9555
eV/atom
校正后总能量
-107.9798
eV
原始总能量
-96.7431
eV

电子结构

间接带隙
1.1717
eV
直接带隙
1.1717
eV
费米能级态密度
-0.0017
总磁矩
7.9377
μB

其他信息

原型 ID

ABC8_357_spg15

分解产物

ZnSeO8

计算时间

2025-01-15 22:53:55

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: agm024367024).

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 agm024367024
data_agm024367024
_cell_length_a     5.68989
_cell_length_b     5.70800
_cell_length_c     8.87337
_cell_angle_alpha  83.13658
_cell_angle_beta   83.58355
_cell_angle_gamma  87.03403
_cell_volume       284.11595
_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 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.98588 0.01379 0.74997 1.00000
  Se2 Se 0.01412 0.98621 0.25003 1.00000
  O1 O 0.05026 0.27373 0.18057 1.00000
  O2 O 0.72549 0.95473 0.31799 1.00000
  O3 O 0.94974 0.72627 0.81943 1.00000
  O4 O 0.27451 0.04527 0.68201 1.00000
  O5 O 0.92763 0.19805 0.88267 1.00000
  O6 O 0.80206 0.07342 0.61551 1.00000
  O7 O 0.07237 0.80195 0.11733 1.00000
  O8 O 0.19794 0.92658 0.38449 1.00000
  O9 O 0.61787 0.58010 0.10854 1.00000
  O10 O 0.41869 0.38195 0.39271 1.00000
  O11 O 0.38213 0.41990 0.89146 1.00000
  O12 O 0.58131 0.61805 0.60729 1.00000
  O13 O 0.54137 0.78157 0.06915 1.00000
  O14 O 0.21662 0.45714 0.43148 1.00000
  O15 O 0.45863 0.21843 0.93085 1.00000
  O16 O 0.78338 0.54286 0.56852 1.00000
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