ZnCu3(WO4)4

Alexandria ALEX

Alex-ID: agm005249876 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZnCu3(WO4)4

Alex-ID

agm005249876

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

281.93

Å³

晶胞参数 a

4.7749

晶胞参数 b

4.9934

晶胞参数 c

11.9353

α 角

87.15

β 角

83.49

γ 角

86.41

组成

元素组成（原子分数）

组成信息

化学式

ZnCu3(WO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0581

eV/atom

形成能

-1.7644

eV/atom

校正后总能量

-187.2480

原始总能量

-158.6074

电子结构

间接带隙

0.1977

直接带隙

0.3682

费米能级态密度

0.2362

总磁矩

3.0314

μB

其他信息

原型 ID

AB3C4D16_36_spg1

分解产物

ZnWO4 CuO WO3

计算时间

2023-05-09 21:57:58.100813

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: agm005249876).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005249876
data_agm005249876
_cell_length_a     4.77492
_cell_length_b     4.99342
_cell_length_c     11.93535
_cell_angle_alpha  87.15155
_cell_angle_beta   83.49108
_cell_angle_gamma  86.40786
_cell_volume       281.92596
_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 0.47600 0.73124 0.15624 1.00000
  Cu1 Cu 0.50409 0.74721 0.67133 1.00000
  Cu2 Cu 0.49276 0.24467 0.32917 1.00000
  Cu3 Cu 0.50156 0.25264 0.82639 1.00000
  W1 W 0.98616 0.74953 0.41617 1.00000
  W2 W 0.00399 0.76505 0.91610 1.00000
  W3 W 0.00609 0.25014 0.08535 1.00000
  W4 W 0.00692 0.24186 0.58320 1.00000
  O1 O 0.26131 0.58751 0.31211 1.00000
  O2 O 0.27620 0.59887 0.81074 1.00000
  O3 O 0.73043 0.39888 0.19175 1.00000
  O4 O 0.73262 0.40362 0.69108 1.00000
  O5 O 0.22230 0.56488 0.04988 1.00000
  O6 O 0.21016 0.55088 0.54587 1.00000
  O7 O 0.78032 0.44154 0.45643 1.00000
  O8 O 0.79812 0.45714 0.95699 1.00000
  O9 O 0.74482 0.92261 0.32480 1.00000
  O10 O 0.76022 0.93592 0.82612 1.00000
  O11 O 0.24579 0.07962 0.17650 1.00000
  O12 O 0.24975 0.06711 0.67388 1.00000
  O13 O 0.78971 0.93990 0.05817 1.00000
  O14 O 0.77953 0.92768 0.55990 1.00000
  O15 O 0.21215 0.06489 0.44069 1.00000
  O16 O 0.22898 0.07661 0.94116 1.00000

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