LiP4WO12
Alexandria ALEXAlex-ID: agm006227329 · Space group: P2_1/c (#14)
Basic Information
Formula
LiP4WO12
Alex-ID
agm006227329
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
920.31
ų
Cell a
13.0952
Å
Cell b
7.5247
Å
Cell c
11.8014
Å
α angle
52.32
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiP4WO12
Li
4.00 · 5.6%
P
16.00 · 22.2%
W
4.00 · 5.6%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0767
eV/atom
Formation energy
-2.4623
eV/atom
Corrected total energy
-561.3038
eV
Raw total energy
-510.1898
eV
Electronic Structure
Indirect band gap
3.9133
eV
Direct band gap
3.9133
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
ABC4D12_28_spg14
Decomposition
P3WO9 LiPO3
Computed at
2024-11-02 14:43:14
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006227329).
Reference
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}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006227329
data_agm006227329
_cell_length_a 13.09517
_cell_length_b 7.52473
_cell_length_c 11.80144
_cell_angle_alpha 52.31673
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 920.30952
_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 0.24258 0.91225 0.07794 1.00000
Li2 Li 0.74258 0.08775 0.42206 1.00000
Li3 Li 0.25742 0.91225 0.57794 1.00000
Li4 Li 0.75742 0.08775 0.92206 1.00000
P1 P 0.37634 0.39686 0.21531 1.00000
P2 P 0.59339 0.49973 0.19081 1.00000
P3 P 0.11015 0.12320 0.28822 1.00000
P4 P 0.90638 0.07821 0.20782 1.00000
P5 P 0.40638 0.92179 0.29218 1.00000
P6 P 0.61015 0.87680 0.21178 1.00000
P7 P 0.09339 0.50027 0.30919 1.00000
P8 P 0.87634 0.60314 0.28469 1.00000
P9 P 0.12366 0.39686 0.71531 1.00000
P10 P 0.90661 0.49973 0.69081 1.00000
P11 P 0.38985 0.12320 0.78822 1.00000
P12 P 0.59362 0.07821 0.70782 1.00000
P13 P 0.09362 0.92179 0.79218 1.00000
P14 P 0.88985 0.87680 0.71178 1.00000
P15 P 0.40661 0.50027 0.80919 1.00000
P16 P 0.62366 0.60314 0.78469 1.00000
W1 W 0.80156 0.49414 0.04374 1.00000
W2 W 0.30156 0.50586 0.45626 1.00000
W3 W 0.69844 0.49414 0.54374 1.00000
W4 W 0.19844 0.50586 0.95626 1.00000
O1 O 0.66222 0.63341 0.05974 1.00000
O2 O 0.92872 0.28429 0.05612 1.00000
O3 O 0.15454 0.18906 0.14889 1.00000
O4 O 0.28990 0.51087 0.11006 1.00000
O5 O 0.48181 0.49731 0.13040 1.00000
O6 O 0.67077 0.01748 0.07862 1.00000
O7 O 0.87403 0.59310 0.16175 1.00000
O8 O 0.38235 0.13365 0.28650 1.00000
O9 O 0.31541 0.86095 0.24067 1.00000
O10 O 0.50235 0.00571 0.18740 1.00000
O11 O 0.06791 0.34838 0.25956 1.00000
O12 O 0.12465 0.73029 0.18665 1.00000
O13 O 0.62465 0.26971 0.31335 1.00000
O14 O 0.56791 0.65162 0.24044 1.00000
O15 O 0.00235 0.99429 0.31260 1.00000
O16 O 0.81541 0.13905 0.25933 1.00000
O17 O 0.88235 0.86635 0.21350 1.00000
O18 O 0.37403 0.40690 0.33825 1.00000
O19 O 0.17077 0.98252 0.42138 1.00000
O20 O 0.98181 0.50269 0.36960 1.00000
O21 O 0.78990 0.48913 0.38994 1.00000
O22 O 0.65454 0.81094 0.35111 1.00000
O23 O 0.42872 0.71571 0.44388 1.00000
O24 O 0.16222 0.36659 0.44026 1.00000
O25 O 0.83778 0.63341 0.55974 1.00000
O26 O 0.57128 0.28429 0.55612 1.00000
O27 O 0.34546 0.18906 0.64889 1.00000
O28 O 0.21010 0.51087 0.61006 1.00000
O29 O 0.01819 0.49731 0.63040 1.00000
O30 O 0.82923 0.01748 0.57862 1.00000
O31 O 0.62597 0.59310 0.66175 1.00000
O32 O 0.11765 0.13365 0.78650 1.00000
O33 O 0.18459 0.86095 0.74067 1.00000
O34 O 0.99765 0.00571 0.68740 1.00000
O35 O 0.43209 0.34838 0.75956 1.00000
O36 O 0.37535 0.73029 0.68665 1.00000
O37 O 0.87535 0.26971 0.81335 1.00000
O38 O 0.93209 0.65162 0.74044 1.00000
O39 O 0.49765 0.99429 0.81260 1.00000
O40 O 0.68459 0.13905 0.75933 1.00000
O41 O 0.61765 0.86635 0.71350 1.00000
O42 O 0.12597 0.40690 0.83825 1.00000
O43 O 0.32923 0.98252 0.92138 1.00000
O44 O 0.51819 0.50269 0.86960 1.00000
O45 O 0.71010 0.48913 0.88994 1.00000
O46 O 0.84546 0.81094 0.85111 1.00000
O47 O 0.07128 0.71571 0.94388 1.00000
O48 O 0.33778 0.36659 0.94026 1.00000
