PrCu(WO4)2

Alexandria ALEX

Alex-ID: agm005231046 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PrCu(WO4)2

Alex-ID

agm005231046

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

335.38

Å³

晶胞参数 a

7.3093

晶胞参数 b

7.5177

晶胞参数 c

7.6665

α 角

114.41

β 角

115.49

γ 角

91.53

组成

元素组成（原子分数）

组成信息

化学式

PrCu(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0312

eV/atom

形成能

-2.3438

eV/atom

校正后总能量

-205.2832

原始总能量

-176.6425

电子结构

间接带隙

1.4252

直接带隙

1.4287

费米能级态密度

-0.0004

总磁矩

0.0811

μB

其他信息

原型 ID

ABC2D8_56_spg2

分解产物

Pr2W2O9 WO3 CuO Cu

计算时间

2023-05-10 03:15:37.404856

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: agm005231046).

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 agm005231046
data_agm005231046
_cell_length_a     7.30930
_cell_length_b     7.51772
_cell_length_c     7.66646
_cell_angle_alpha  114.40697
_cell_angle_beta   115.49045
_cell_angle_gamma  91.53040
_cell_volume       335.38458
_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 0.18268 0.28546 0.46088 1.00000
  Pr2 Pr 0.81732 0.71454 0.53912 1.00000
  Cu1 Cu 0.22398 0.67600 0.95846 1.00000
  Cu2 Cu 0.77602 0.32400 0.04154 1.00000
  W1 W 0.27168 0.29709 0.03794 1.00000
  W2 W 0.72832 0.70291 0.96206 1.00000
  W3 W 0.64636 0.10086 0.28871 1.00000
  W4 W 0.35364 0.89914 0.71129 1.00000
  O1 O 0.19833 0.36560 0.81544 1.00000
  O2 O 0.80167 0.63440 0.18456 1.00000
  O3 O 0.46352 0.53226 0.26606 1.00000
  O4 O 0.53648 0.46774 0.73394 1.00000
  O5 O 0.85558 0.00510 0.19622 1.00000
  O6 O 0.14442 0.99490 0.80378 1.00000
  O7 O 0.70606 0.00434 0.47956 1.00000
  O8 O 0.29394 0.99566 0.52044 1.00000
  O9 O 0.17521 0.64407 0.55263 1.00000
  O10 O 0.82479 0.35593 0.44737 1.00000
  O11 O 0.47728 0.82598 0.00437 1.00000
  O12 O 0.52272 0.17402 0.99563 1.00000
  O13 O 0.05295 0.31058 0.09914 1.00000
  O14 O 0.94705 0.68942 0.90086 1.00000
  O15 O 0.38724 0.16975 0.25828 1.00000
  O16 O 0.61276 0.83025 0.74172 1.00000

获取直接链接