LiV2P4(HO8)2
Alexandria ALEXAlex-ID: agm005236040 · Space group: P1 (#1)
Basic Information
Formula
LiV2P4(HO8)2
Alex-ID
agm005236040
Elements
5
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
552.97
ų
Cell a
9.2992
Å
Cell b
9.3107
Å
Cell c
7.7703
Å
α angle
77.95
°
β angle
78.06
°
γ angle
116.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiV2P4(HO8)2
Li
2.00 · 4.0%
V
4.00 · 8.0%
P
8.00 · 16.0%
H
4.00 · 8.0%
O
32.00 · 64.0%
Energy & Stability
Energy above hull
0.0494
eV/atom
Formation energy
-2.4177
eV/atom
Corrected total energy
-376.0889
eV
Raw total energy
-346.8876
eV
Electronic Structure
Indirect band gap
1.1245
eV
Direct band gap
1.1302
eV
DOS at Fermi level
-0.0274
Total magnetisation
1.9917
μB
Additional Information
Prototype ID
AB2C2D4E16_48_spg1
Decomposition
VP2O7 LiP(HO2)2 VPO5
Computed at
2024-10-19 10:01:45
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: agm005236040).
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 agm005236040
data_agm005236040
_cell_length_a 9.29917
_cell_length_b 9.31074
_cell_length_c 7.77035
_cell_angle_alpha 77.95361
_cell_angle_beta 78.05897
_cell_angle_gamma 116.52863
_cell_volume 552.97191
_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 0.46484 0.09016 0.36065 1.00000
Li2 Li 0.65610 0.78354 0.14444 1.00000
V1 V 0.23648 0.24927 0.50819 1.00000
V2 V 0.49938 0.00996 0.98942 1.00000
V3 V 0.99829 0.49273 0.99777 1.00000
V4 V 0.75605 0.75032 0.50256 1.00000
P1 P 0.25059 0.60484 0.26833 1.00000
P2 P 0.75554 0.10118 0.26231 1.00000
P3 P 0.64442 0.48953 0.23450 1.00000
P4 P 0.15037 0.00461 0.23530 1.00000
P5 P 0.35468 0.50216 0.76881 1.00000
P6 P 0.84648 0.00452 0.76591 1.00000
P7 P 0.75188 0.40083 0.72873 1.00000
P8 P 0.23629 0.89298 0.73721 1.00000
H1 H 0.75792 0.26604 0.51147 1.00000
H2 H 0.23715 0.73264 0.48863 1.00000
H3 H 0.48620 0.49424 0.99159 1.00000
H4 H 0.02001 0.01193 0.01725 1.00000
O1 O 0.12946 0.07087 0.04845 1.00000
O2 O 0.17607 0.13658 0.34033 1.00000
O3 O 0.01076 0.18048 0.63143 1.00000
O4 O 0.21150 0.04934 0.67468 1.00000
O5 O 0.62723 0.07108 0.15171 1.00000
O6 O 0.12372 0.56155 0.16056 1.00000
O7 O 0.27322 0.44793 0.33689 1.00000
O8 O 0.48589 0.31399 0.37044 1.00000
O9 O 0.68274 0.13264 0.43342 1.00000
O10 O 0.17191 0.63150 0.44455 1.00000
O11 O 0.30963 0.36632 0.66862 1.00000
O12 O 0.19615 0.52348 0.82636 1.00000
O13 O 0.69411 0.03173 0.80825 1.00000
O14 O 0.61085 0.57024 0.06845 1.00000
O15 O 0.93057 0.26321 0.12570 1.00000
O16 O 0.42726 0.76003 0.13932 1.00000
O17 O 0.57760 0.24745 0.86484 1.00000
O18 O 0.06693 0.73066 0.87318 1.00000
O19 O 0.37948 0.43039 0.94901 1.00000
O20 O 0.79951 0.46425 0.16763 1.00000
O21 O 0.31661 0.99958 0.19287 1.00000
O22 O 0.68980 0.61915 0.34183 1.00000
O23 O 0.81919 0.37494 0.54677 1.00000
O24 O 0.31546 0.87023 0.56219 1.00000
O25 O 0.50919 0.67078 0.62825 1.00000
O26 O 0.73617 0.55961 0.68322 1.00000
O27 O 0.88390 0.42936 0.83398 1.00000
O28 O 0.35903 0.93762 0.85338 1.00000
O29 O 0.77366 0.94252 0.30326 1.00000
O30 O 0.99643 0.83071 0.36756 1.00000
O31 O 0.81781 0.88454 0.64792 1.00000
O32 O 0.87450 0.93674 0.94191 1.00000
