PrZn(WO3)2

Alexandria ALEX

Alex-ID: agm005290701 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

PrZn(WO3)2

Alex-ID

agm005290701

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

267.76

Å³

晶胞参数 a

5.8751

晶胞参数 b

5.5377

晶胞参数 c

9.9388

α 角

55.90

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

PrZn(WO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1832

eV/atom

形成能

-2.2192

eV/atom

校正后总能量

-167.8200

原始总能量

-141.9885

电子结构

间接带隙

1.2771

直接带隙

1.5565

费米能级态密度

-0.0004

总磁矩

10.0000

μB

其他信息

原型 ID

ABC2D6_59_spg31

分解产物

Pr2WO6 ZnO W WO2

计算时间

2023-05-08 13:31:42.364054

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: agm005290701).

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 agm005290701
data_agm005290701
_cell_length_a     5.87507
_cell_length_b     5.53773
_cell_length_c     9.93884
_cell_angle_alpha  55.90113
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.76133
_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
  Pr1 Pr 0.80137 0.27065 0.75124 1.00000
  Pr2 Pr 0.19863 0.27065 0.25124 1.00000
  Zn1 Zn 0.13613 0.77703 0.74712 1.00000
  Zn2 Zn 0.86387 0.77703 0.24712 1.00000
  W1 W 0.26840 0.00090 0.99669 1.00000
  W2 W 0.26052 0.49611 0.50222 1.00000
  W3 W 0.73160 0.00090 0.49669 1.00000
  W4 W 0.73948 0.49611 0.00222 1.00000
  O1 O 0.24206 0.85978 0.24635 1.00000
  O2 O 0.55545 0.23180 0.94651 1.00000
  O3 O 0.56013 0.63390 0.56134 1.00000
  O4 O 0.04244 0.75720 0.55755 1.00000
  O5 O 0.05665 0.36394 0.93178 1.00000
  O6 O 0.78455 0.11480 0.25325 1.00000
  O7 O 0.75794 0.85978 0.74635 1.00000
  O8 O 0.43987 0.63390 0.06134 1.00000
  O9 O 0.44455 0.23180 0.44651 1.00000
  O10 O 0.95756 0.75720 0.05755 1.00000
  O11 O 0.94335 0.36394 0.43178 1.00000
  O12 O 0.21545 0.11480 0.75325 1.00000

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