ZnP2WO7

Alexandria ALEX

Alex-ID: agm005229145 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnP2WO7

Alex-ID

agm005229145

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

290.00

Å³

晶胞参数 a

6.7227

晶胞参数 b

6.7176

晶胞参数 c

7.0127

α 角

85.19

β 角

67.86

γ 角

81.52

组成

元素组成（原子分数）

组成信息

化学式

ZnP2WO7

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2312

eV/atom

形成能

-2.1319

eV/atom

校正后总能量

-166.4197

原始总能量

-147.8856

电子结构

间接带隙

0.0193

直接带隙

0.0660

费米能级态密度

3.4640

总磁矩

5.7779

μB

其他信息

原型 ID

ABC2D7_262_spg2

分解产物

Zn2P2O7 P2WO7 W

计算时间

2023-05-09 06:59:38.500290

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: agm005229145).

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 agm005229145
data_agm005229145
_cell_length_a     6.72274
_cell_length_b     6.71764
_cell_length_c     7.01272
_cell_angle_alpha  85.19359
_cell_angle_beta   67.85778
_cell_angle_gamma  81.52348
_cell_volume       290.00249
_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 0.64768 0.17568 0.89415 1.00000
  Zn2 Zn 0.35232 0.82432 0.10585 1.00000
  P1 P 0.77604 0.86285 0.24107 1.00000
  P2 P 0.22396 0.13715 0.75893 1.00000
  P3 P 0.34477 0.38266 0.35402 1.00000
  P4 P 0.65523 0.61734 0.64598 1.00000
  W1 W 0.90233 0.34621 0.21881 1.00000
  W2 W 0.09767 0.65379 0.78119 1.00000
  O1 O 0.35960 0.21325 0.53123 1.00000
  O2 O 0.64040 0.78675 0.46877 1.00000
  O3 O 0.91111 0.02135 0.25337 1.00000
  O4 O 0.08889 0.97865 0.74663 1.00000
  O5 O 0.75424 0.41786 0.53619 1.00000
  O6 O 0.24576 0.58214 0.46381 1.00000
  O7 O 0.41922 0.61477 0.79440 1.00000
  O8 O 0.58078 0.38523 0.20560 1.00000
  O9 O 0.38800 0.05807 0.86110 1.00000
  O10 O 0.61200 0.94193 0.13890 1.00000
  O11 O 0.07173 0.32865 0.87213 1.00000
  O12 O 0.92827 0.67135 0.12787 1.00000
  O13 O 0.78641 0.68860 0.75600 1.00000
  O14 O 0.21359 0.31140 0.24400 1.00000

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