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ZnSeO4

Alexandria ALEX

Alex-ID: agm003740451 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
ZnSeO4
Alex-ID
agm003740451
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
133.49
ų
晶胞参数 a
5.3121
Å
晶胞参数 b
4.7936
Å
晶胞参数 c
7.5380
Å
α 角
108.54
°
β 角
130.12
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZnSeO4
Zn
2.00 · 16.7%
Se
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2636
eV/atom
形成能
-1.1092
eV/atom
校正后总能量
-62.5138
eV
原始总能量
-56.8954
eV

电子结构

间接带隙
0.3968
eV
直接带隙
0.4196
eV
费米能级态密度
0.0213
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1896_spg15

分解产物

ZnSeO4

计算时间

2022-04-18 20:15:32.329913

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: agm003740451).

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 agm003740451
data_agm003740451
_cell_length_a     5.31207
_cell_length_b     4.79357
_cell_length_c     7.53799
_cell_angle_alpha  108.53964
_cell_angle_beta   130.12040
_cell_angle_gamma  90.00000
_cell_volume       133.48905
_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 0.75000 0.71954 1.00000 1.00000
  Zn2 Zn 0.25000 0.28046 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  O1 O 0.74375 0.48804 0.19681 1.00000
  O2 O 0.59753 0.23321 0.36334 1.00000
  O3 O 0.24375 0.70877 0.19681 1.00000
  O4 O 0.09753 0.13014 0.36334 1.00000
  O5 O 0.40247 0.76679 0.63666 1.00000
  O6 O 0.25625 0.51196 0.80319 1.00000
  O7 O 0.90247 0.86986 0.63666 1.00000
  O8 O 0.75625 0.29123 0.80319 1.00000
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