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ZnO2

Alexandria ALEX

Alex-ID: agm005231990 · 空间群: Pnma (#62)

基础信息

化学式
ZnO2
Alex-ID
agm005231990
元素数
2
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
125.92
ų
晶胞参数 a
3.2061
Å
晶胞参数 b
3.9277
Å
晶胞参数 c
9.9996
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZnO2
Zn
4.00 · 33.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1231
eV/atom
形成能
-1.1637
eV/atom
校正后总能量
-58.7424
eV
原始总能量
-53.1241
eV

电子结构

间接带隙
1.1688
eV
直接带隙
1.6112
eV
费米能级态密度
-0.0014
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_413_spg62

分解产物

ZnO6 ZnO

计算时间

2023-05-05 07:25:34.145675

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: agm005231990).

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 agm005231990
data_agm005231990
_cell_length_a     3.20612
_cell_length_b     3.92772
_cell_length_c     9.99962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.92263
_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 0.25008 0.91997 0.87180 1.00000
  Zn2 Zn 0.74992 0.41997 0.62820 1.00000
  Zn3 Zn 0.75008 0.58003 0.12820 1.00000
  Zn4 Zn 0.24992 0.08003 0.37180 1.00000
  O1 O 0.75010 0.25552 0.83239 1.00000
  O2 O 0.24990 0.75552 0.66761 1.00000
  O3 O 0.25010 0.24448 0.16761 1.00000
  O4 O 0.74990 0.74448 0.33239 1.00000
  O5 O 0.25012 0.92641 0.08487 1.00000
  O6 O 0.74988 0.42641 0.41513 1.00000
  O7 O 0.75012 0.57359 0.91513 1.00000
  O8 O 0.24988 0.07359 0.58487 1.00000
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