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ZnWO2

Alexandria ALEX

Alex-ID: agm005264572 · 空间群: P-1 (#2)

基础信息

化学式
ZnWO2
Alex-ID
agm005264572
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
237.73
ų
晶胞参数 a
2.9872
Å
晶胞参数 b
8.2652
Å
晶胞参数 c
10.3479
Å
α 角
109.34
°
β 角
92.16
°
γ 角
98.05
°

组成

元素组成(原子分数)
组成信息
化学式
ZnWO2
Zn
4.00 · 25.0%
W
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5733
eV/atom
形成能
-1.0874
eV/atom
校正后总能量
-113.9897
eV
原始总能量
-90.9674
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
1.0940
总磁矩
5.4773
μB

其他信息

原型 ID

ABC2_8753_spg2

分解产物

WO2 W ZnO

计算时间

2023-05-07 11:45:12.645713

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: agm005264572).

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 agm005264572
data_agm005264572
_cell_length_a     2.98720
_cell_length_b     8.26521
_cell_length_c     10.34794
_cell_angle_alpha  109.34338
_cell_angle_beta   92.15756
_cell_angle_gamma  98.04678
_cell_volume       237.72612
_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 0.74719 0.87822 0.29615 1.00000
  Zn2 Zn 0.25281 0.12178 0.70385 1.00000
  Zn3 Zn 0.28896 0.06841 0.09811 1.00000
  Zn4 Zn 0.71104 0.93159 0.90189 1.00000
  W1 W 0.58469 0.70508 0.57942 1.00000
  W2 W 0.98998 0.52245 0.30606 1.00000
  W3 W 0.01002 0.47755 0.69394 1.00000
  W4 W 0.41531 0.29492 0.42058 1.00000
  O1 O 0.90825 0.22643 0.54322 1.00000
  O2 O 0.59755 0.67602 0.77640 1.00000
  O3 O 0.40245 0.32398 0.22360 1.00000
  O4 O 0.09175 0.77357 0.45678 1.00000
  O5 O 0.70368 0.97267 0.71630 1.00000
  O6 O 0.52382 0.63408 0.21972 1.00000
  O7 O 0.29632 0.02733 0.28370 1.00000
  O8 O 0.47618 0.36592 0.78028 1.00000
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