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ZnWF4

Alexandria ALEX

Alex-ID: agm005239197 · 空间群: C2 (#5)

基础信息

化学式
ZnWF4
Alex-ID
agm005239197
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
190.16
ų
晶胞参数 a
8.0464
Å
晶胞参数 b
8.0464
Å
晶胞参数 c
4.9449
Å
α 角
70.32
°
β 角
70.32
°
γ 角
39.50
°

组成

元素组成(原子分数)
组成信息
化学式
ZnWF4
Zn
2.00 · 16.7%
W
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2713
eV/atom
形成能
-2.2027
eV/atom
校正后总能量
-66.2599
eV
原始总能量
-57.5579
eV

电子结构

间接带隙
1.7061
eV
直接带隙
1.9472
eV
费米能级态密度
0.0000
总磁矩
5.9994
μB

其他信息

原型 ID

ABC4_2242_spg5

分解产物

ZnWF6 W ZnF2

计算时间

2023-05-05 07:24:35.041124

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: agm005239197).

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 agm005239197
data_agm005239197
_cell_length_a     8.04639
_cell_length_b     8.04639
_cell_length_c     4.94489
_cell_angle_alpha  70.32280
_cell_angle_beta   70.32280
_cell_angle_gamma  39.49796
_cell_volume       190.15630
_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 0.30524 0.69476 0.50000 1.00000
  Zn2 Zn 0.70864 0.29136 0.00000 1.00000
  W1 W 0.43823 0.96235 0.79288 1.00000
  W2 W 0.03765 0.56177 0.20712 1.00000
  F1 F 0.35843 0.22266 0.98457 1.00000
  F2 F 0.19692 0.96557 0.15147 1.00000
  F3 F 0.50640 0.71887 0.58748 1.00000
  F4 F 0.10120 0.28249 0.56441 1.00000
  F5 F 0.71751 0.89880 0.43559 1.00000
  F6 F 0.28113 0.49360 0.41252 1.00000
  F7 F 0.03443 0.80308 0.84853 1.00000
  F8 F 0.77734 0.64157 0.01543 1.00000
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