LiP(WO4)2

Alexandria ALEX

Alex-ID: agm005253093 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

LiP(WO4)2

Alex-ID

agm005253093

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

337.10

Å³

晶胞参数 a

5.4405

晶胞参数 b

6.8250

晶胞参数 c

9.2147

α 角

80.14

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

LiP(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

0.0760

eV/atom

形成能

-2.3133

eV/atom

校正后总能量

-201.3097

原始总能量

-172.6691

电子结构

间接带隙

0.1371

直接带隙

0.1371

费米能级态密度

0.4819

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D8_228_spg11

分解产物

PWO5 WO3 Li3PO4 WO2

计算时间

2023-05-09 19:50:35.617922

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: agm005253093).

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 agm005253093
data_agm005253093
_cell_length_a     5.44051
_cell_length_b     6.82498
_cell_length_c     9.21470
_cell_angle_alpha  80.13941
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.09948
_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
  Li1 Li 0.25000 0.70546 0.37725 1.00000
  Li2 Li 0.75000 0.29454 0.62275 1.00000
  P1 P 0.75000 0.77947 0.62498 1.00000
  P2 P 0.25000 0.22053 0.37502 1.00000
  W1 W 0.75000 0.94827 0.25054 1.00000
  W2 W 0.25000 0.64146 0.08967 1.00000
  W3 W 0.75000 0.35854 0.91033 1.00000
  W4 W 0.25000 0.05173 0.74946 1.00000
  O1 O 0.25000 0.86673 0.92265 1.00000
  O2 O 0.98402 0.88908 0.65821 1.00000
  O3 O 0.51598 0.88908 0.65821 1.00000
  O4 O 0.75000 0.76170 0.45841 1.00000
  O5 O 0.48967 0.77557 0.20315 1.00000
  O6 O 0.01033 0.77557 0.20315 1.00000
  O7 O 0.75000 0.56221 0.70727 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.25000 0.43779 0.29273 1.00000
  O11 O 0.98967 0.22443 0.79685 1.00000
  O12 O 0.51033 0.22443 0.79685 1.00000
  O13 O 0.25000 0.23830 0.54159 1.00000
  O14 O 0.01598 0.11092 0.34179 1.00000
  O15 O 0.48402 0.11092 0.34179 1.00000
  O16 O 0.75000 0.13327 0.07735 1.00000

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