LiP2WO8
Alexandria ALEXAlex-ID: agm005276709 · Space group: P2_1/c (#14)
Basic Information
Formula
LiP2WO8
Alex-ID
agm005276709
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
652.73
ų
Cell a
8.1119
Å
Cell b
4.8830
Å
Cell c
16.4969
Å
α angle
87.32
°
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
0.0506
eV/atom
Formation energy
-2.5067
eV/atom
Corrected total energy
-381.7298
eV
Raw total energy
-341.8525
eV
Electronic Structure
Indirect band gap
3.5821
eV
Direct band gap
3.5821
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC2D8_74_spg14
Decomposition
PWO5 LiPO3
Computed at
2024-10-15 18:25:26
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: agm005276709).
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 agm005276709
data_agm005276709
_cell_length_a 8.11192
_cell_length_b 4.88297
_cell_length_c 16.49690
_cell_angle_alpha 87.31935
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 652.73068
_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 0.83376 0.60664 0.47767 1.00000
Li2 Li 0.33376 0.39336 0.02233 1.00000
Li3 Li 0.66624 0.60664 0.97767 1.00000
Li4 Li 0.16624 0.39336 0.52233 1.00000
P1 P 0.64191 0.85576 0.24989 1.00000
P2 P 0.19040 0.87246 0.40613 1.00000
P3 P 0.69040 0.12754 0.09387 1.00000
P4 P 0.14191 0.14424 0.25011 1.00000
P5 P 0.85809 0.85576 0.74989 1.00000
P6 P 0.30960 0.87246 0.90613 1.00000
P7 P 0.80960 0.12754 0.59387 1.00000
P8 P 0.35809 0.14424 0.75011 1.00000
W1 W 0.03183 0.35552 0.85784 1.00000
W2 W 0.53183 0.64448 0.64216 1.00000
W3 W 0.46817 0.35552 0.35784 1.00000
W4 W 0.96817 0.64448 0.14216 1.00000
O1 O 0.69577 0.33827 0.63110 1.00000
O2 O 0.45267 0.41538 0.74145 1.00000
O3 O 0.82378 0.80174 0.23523 1.00000
O4 O 0.37898 0.54928 0.57233 1.00000
O5 O 0.87898 0.45072 0.92767 1.00000
O6 O 0.07584 0.74721 0.46894 1.00000
O7 O 0.79653 0.87836 0.06738 1.00000
O8 O 0.11706 0.96482 0.17797 1.00000
O9 O 0.95267 0.58462 0.75855 1.00000
O10 O 0.19577 0.66173 0.86890 1.00000
O11 O 0.57417 0.00624 0.16732 1.00000
O12 O 0.07417 0.99376 0.33268 1.00000
O13 O 0.61706 0.03518 0.32203 1.00000
O14 O 0.67622 0.80174 0.73523 1.00000
O15 O 0.29653 0.12164 0.43262 1.00000
O16 O 0.57584 0.25279 0.03106 1.00000
O17 O 0.42416 0.74721 0.96894 1.00000
O18 O 0.70347 0.87836 0.56738 1.00000
O19 O 0.32378 0.19826 0.26477 1.00000
O20 O 0.38294 0.96482 0.67797 1.00000
O21 O 0.92583 0.00624 0.66732 1.00000
O22 O 0.42583 0.99376 0.83268 1.00000
O23 O 0.80423 0.33827 0.13110 1.00000
O24 O 0.04733 0.41538 0.24145 1.00000
O25 O 0.88294 0.03518 0.82203 1.00000
O26 O 0.20347 0.12164 0.93262 1.00000
O27 O 0.92416 0.25279 0.53106 1.00000
O28 O 0.12102 0.54928 0.07233 1.00000
O29 O 0.62102 0.45072 0.42767 1.00000
O30 O 0.17622 0.19826 0.76477 1.00000
O31 O 0.54733 0.58462 0.25855 1.00000
O32 O 0.30423 0.66173 0.36890 1.00000
