LiP4WO13
Alexandria ALEXAlex-ID: agm005226723 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
LiP4WO13
Alex-ID
agm005226723
元素数
4
位点数
76
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,053.77
ų
晶胞参数 a
7.1549
Å
晶胞参数 b
8.3250
Å
晶胞参数 c
17.6912
Å
α 角
90.00
°
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
LiP4WO13
Li
4.00 · 5.3%
P
16.00 · 21.1%
W
4.00 · 5.3%
O
52.00 · 68.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.5255
eV/atom
校正后总能量
-595.7925
eV
原始总能量
-541.8695
eV
电子结构
间接带隙
2.6194
eV
直接带隙
2.6194
eV
费米能级态密度
0.0000
总磁矩
3.9899
μB
其他信息
原型 ID
ABC4D13_2_spg19
分解产物
LiP4WO13
计算时间
2023-03-27 12:46:10.313219
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: agm005226723).
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 agm005226723
data_agm005226723
_cell_length_a 7.15494
_cell_length_b 8.32497
_cell_length_c 17.69115
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1053.76717
_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 0.28524 0.77368 0.51473 1.00000
Li2 Li 0.21476 0.22632 0.01473 1.00000
Li3 Li 0.78524 0.72632 0.48527 1.00000
Li4 Li 0.71476 0.27368 0.98527 1.00000
P1 P 0.05633 0.29745 0.42595 1.00000
P2 P 0.09277 0.90815 0.92768 1.00000
P3 P 0.10018 0.90358 0.66298 1.00000
P4 P 0.09553 0.33185 0.17752 1.00000
P5 P 0.40447 0.66815 0.67752 1.00000
P6 P 0.39982 0.09642 0.16298 1.00000
P7 P 0.40723 0.09185 0.42768 1.00000
P8 P 0.44367 0.70255 0.92595 1.00000
P9 P 0.55633 0.20255 0.57405 1.00000
P10 P 0.59277 0.59185 0.07232 1.00000
P11 P 0.60018 0.59642 0.33702 1.00000
P12 P 0.59553 0.16815 0.82248 1.00000
P13 P 0.90447 0.83185 0.32248 1.00000
P14 P 0.89982 0.40358 0.83702 1.00000
P15 P 0.90723 0.40815 0.57232 1.00000
P16 P 0.94367 0.79745 0.07405 1.00000
W1 W 0.22166 0.29161 0.70845 1.00000
W2 W 0.27834 0.70839 0.20845 1.00000
W3 W 0.72166 0.20839 0.29155 1.00000
W4 W 0.77834 0.79161 0.79155 1.00000
O1 O 0.00132 0.78247 0.98542 1.00000
O2 O 0.99676 0.36766 0.64903 1.00000
O3 O 0.08048 0.07774 0.95139 1.00000
O4 O 0.07413 0.33655 0.09439 1.00000
O5 O 0.07726 0.79961 0.27400 1.00000
O6 O 0.08247 0.33338 0.80452 1.00000
O7 O 0.12381 0.74079 0.11395 1.00000
O8 O 0.11881 0.89974 0.57989 1.00000
O9 O 0.12321 0.07543 0.69868 1.00000
O10 O 0.14199 0.45094 0.40440 1.00000
O11 O 0.18162 0.49184 0.21106 1.00000
O12 O 0.19249 0.14366 0.42014 1.00000
O13 O 0.23741 0.19519 0.20660 1.00000
O14 O 0.26259 0.80481 0.70660 1.00000
O15 O 0.30751 0.85634 0.92014 1.00000
O16 O 0.31838 0.50816 0.71106 1.00000
O17 O 0.35801 0.54906 0.90440 1.00000
O18 O 0.37679 0.92457 0.19868 1.00000
O19 O 0.38119 0.10026 0.07989 1.00000
O20 O 0.37619 0.25921 0.61395 1.00000
O21 O 0.41753 0.66662 0.30452 1.00000
O22 O 0.42587 0.66345 0.59439 1.00000
O23 O 0.42274 0.20039 0.77400 1.00000
O24 O 0.41952 0.92226 0.45139 1.00000
O25 O 0.50324 0.63234 0.14903 1.00000
O26 O 0.49868 0.21753 0.48542 1.00000
O27 O 0.50132 0.71753 0.01458 1.00000
O28 O 0.49676 0.13234 0.35097 1.00000
O29 O 0.58048 0.42226 0.04861 1.00000
O30 O 0.57413 0.16345 0.90561 1.00000
O31 O 0.57726 0.70039 0.72600 1.00000
O32 O 0.58247 0.16662 0.19548 1.00000
O33 O 0.62381 0.75921 0.88605 1.00000
O34 O 0.61881 0.60026 0.42011 1.00000
O35 O 0.62321 0.42457 0.30132 1.00000
O36 O 0.64199 0.04906 0.59560 1.00000
O37 O 0.68162 0.00816 0.78894 1.00000
O38 O 0.69249 0.35634 0.57986 1.00000
O39 O 0.73741 0.30481 0.79340 1.00000
O40 O 0.76259 0.69519 0.29340 1.00000
O41 O 0.80751 0.64366 0.07986 1.00000
O42 O 0.81838 0.99184 0.28894 1.00000
O43 O 0.85801 0.95094 0.09560 1.00000
O44 O 0.87679 0.57543 0.80132 1.00000
O45 O 0.88119 0.39974 0.92011 1.00000
O46 O 0.87619 0.24079 0.38605 1.00000
O47 O 0.91753 0.83338 0.69548 1.00000
O48 O 0.92587 0.83655 0.40561 1.00000
O49 O 0.92274 0.29961 0.22600 1.00000
O50 O 0.91952 0.57774 0.54861 1.00000
O51 O 0.00324 0.86766 0.85097 1.00000
O52 O 0.99868 0.28247 0.51458 1.00000
