KPr(WO4)2

Alexandria ALEX

Alex-ID: agm065327503 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KPr(WO4)2

Alex-ID

agm065327503

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

350.87

Å³

晶胞参数 a

7.8180

晶胞参数 b

7.8180

晶胞参数 c

7.5475

α 角

62.41

β 角

62.41

γ 角

88.96

组成

元素组成（原子分数）

组成信息

化学式

KPr(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

0.0051

eV/atom

形成能

-2.6382

eV/atom

校正后总能量

-206.2341

原始总能量

-177.5934

电子结构

间接带隙

3.2317

直接带隙

3.2528

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_2_spg15

分解产物

KPr(WO4)2

计算时间

2024-10-31 18:39:23.738860

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: agm065327503).

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 agm065327503
data_agm065327503
_cell_length_a     7.81805
_cell_length_b     7.81805
_cell_length_c     7.54746
_cell_angle_alpha  62.41097
_cell_angle_beta   62.41097
_cell_angle_gamma  88.96125
_cell_volume       350.86520
_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
  K1 K 0.21433 0.78567 0.75000 1.00000
  K2 K 0.78567 0.21433 0.25000 1.00000
  Pr1 Pr 0.77515 0.22485 0.75000 1.00000
  Pr2 Pr 0.22485 0.77515 0.25000 1.00000
  W1 W 0.31066 0.30209 0.71621 1.00000
  W2 W 0.68934 0.69791 0.28379 1.00000
  W3 W 0.69791 0.68934 0.78379 1.00000
  W4 W 0.30209 0.31066 0.21621 1.00000
  O1 O 0.25499 0.37264 0.94285 1.00000
  O2 O 0.74501 0.62736 0.05715 1.00000
  O3 O 0.62736 0.74501 0.55715 1.00000
  O4 O 0.37264 0.25499 0.44285 1.00000
  O5 O 0.93386 0.62694 0.63527 1.00000
  O6 O 0.06614 0.37306 0.36473 1.00000
  O7 O 0.37306 0.06614 0.86473 1.00000
  O8 O 0.62694 0.93386 0.13527 1.00000
  O9 O 0.62698 0.41097 0.52565 1.00000
  O10 O 0.37302 0.58903 0.47435 1.00000
  O11 O 0.58903 0.37302 0.97435 1.00000
  O12 O 0.41097 0.62698 0.02565 1.00000
  O13 O 0.04740 0.22628 0.81608 1.00000
  O14 O 0.95260 0.77372 0.18392 1.00000
  O15 O 0.77372 0.95260 0.68392 1.00000
  O16 O 0.22628 0.04740 0.31608 1.00000

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