LiP2WO8
Alexandria ALEXAlex-ID: agm005247180 · Space group: P2_1/c (#14)
Basic Information
Formula
LiP2WO8
Alex-ID
agm005247180
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
716.12
ų
Cell a
13.0682
Å
Cell b
5.1480
Å
Cell c
11.5486
Å
α angle
67.18
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiP2WO8
Li
4.00 · 8.3%
P
8.00 · 16.7%
W
4.00 · 8.3%
O
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0287
eV/atom
Formation energy
-2.5286
eV/atom
Corrected total energy
-382.7809
eV
Raw total energy
-342.9036
eV
Electronic Structure
Indirect band gap
3.2163
eV
Direct band gap
3.2163
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC2D8_178_spg14
Decomposition
PWO5 LiPO3
Computed at
2024-10-15 20:45:21
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: agm005247180).
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 agm005247180
data_agm005247180
_cell_length_a 13.06823
_cell_length_b 5.14801
_cell_length_c 11.54855
_cell_angle_alpha 67.17948
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 716.11874
_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 0.90413 0.06832 0.46284 1.00000
Li2 Li 0.40413 0.93168 0.03716 1.00000
Li3 Li 0.59587 0.06832 0.96284 1.00000
Li4 Li 0.09587 0.93168 0.53716 1.00000
P1 P 0.09399 0.31757 0.89104 1.00000
P2 P 0.77158 0.45338 0.77204 1.00000
P3 P 0.27158 0.54662 0.72796 1.00000
P4 P 0.59399 0.68243 0.60896 1.00000
P5 P 0.40601 0.31757 0.39104 1.00000
P6 P 0.72842 0.45338 0.27204 1.00000
P7 P 0.22842 0.54662 0.22796 1.00000
P8 P 0.90601 0.68243 0.10896 1.00000
W1 W 0.55733 0.93729 0.28287 1.00000
W2 W 0.05733 0.06271 0.21713 1.00000
W3 W 0.94267 0.93729 0.78287 1.00000
W4 W 0.44267 0.06271 0.71713 1.00000
O1 O 0.86123 0.29950 0.73943 1.00000
O2 O 0.31209 0.27867 0.71360 1.00000
O3 O 0.52459 0.42675 0.64228 1.00000
O4 O 0.70231 0.28104 0.87530 1.00000
O5 O 0.93044 0.85830 0.18652 1.00000
O6 O 0.52583 0.00258 0.12211 1.00000
O7 O 0.09268 0.13971 0.03162 1.00000
O8 O 0.70988 0.57991 0.63821 1.00000
O9 O 0.20988 0.42009 0.86179 1.00000
O10 O 0.20231 0.71896 0.62470 1.00000
O11 O 0.59268 0.86029 0.46838 1.00000
O12 O 0.02459 0.57325 0.85772 1.00000
O13 O 0.02583 0.99742 0.37789 1.00000
O14 O 0.81209 0.72133 0.78640 1.00000
O15 O 0.36123 0.70050 0.76057 1.00000
O16 O 0.43044 0.14170 0.31348 1.00000
O17 O 0.56956 0.85830 0.68652 1.00000
O18 O 0.63877 0.29950 0.23943 1.00000
O19 O 0.18791 0.27867 0.21360 1.00000
O20 O 0.97417 0.00258 0.62211 1.00000
O21 O 0.97541 0.42675 0.14228 1.00000
O22 O 0.40732 0.13971 0.53162 1.00000
O23 O 0.79769 0.28104 0.37530 1.00000
O24 O 0.79012 0.57991 0.13821 1.00000
O25 O 0.29012 0.42009 0.36179 1.00000
O26 O 0.90732 0.86029 0.96838 1.00000
O27 O 0.47417 0.99742 0.87789 1.00000
O28 O 0.06956 0.14170 0.81348 1.00000
O29 O 0.29769 0.71896 0.12470 1.00000
O30 O 0.47541 0.57325 0.35772 1.00000
O31 O 0.68791 0.72133 0.28640 1.00000
O32 O 0.13877 0.70050 0.26057 1.00000
