LiV2P4(HO8)2
Alexandria ALEXAlex-ID: agm005262808 · Space group: P1 (#1)
Basic Information
Formula
LiV2P4(HO8)2
Alex-ID
agm005262808
Elements
5
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
553.49
ų
Cell a
7.7490
Å
Cell b
7.9402
Å
Cell c
9.7866
Å
α angle
90.58
°
β angle
113.18
°
γ angle
89.50
°
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
0.0515
eV/atom
Formation energy
-2.4156
eV/atom
Corrected total energy
-375.9814
eV
Raw total energy
-346.7801
eV
Electronic Structure
Indirect band gap
1.1112
eV
Direct band gap
1.1598
eV
DOS at Fermi level
-0.0172
Total magnetisation
1.9468
μB
Additional Information
Prototype ID
AB2C2D4E16_56_spg1
Decomposition
VP2O7 LiP(HO2)2 VPO5
Computed at
2024-10-19 08:45:40
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: agm005262808).
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 agm005262808
data_agm005262808
_cell_length_a 7.74905
_cell_length_b 7.94017
_cell_length_c 9.78658
_cell_angle_alpha 90.58089
_cell_angle_beta 113.18497
_cell_angle_gamma 89.50290
_cell_volume 553.48942
_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 0.35314 0.36369 0.22233 1.00000
Li2 Li 0.64630 0.63865 0.77533 1.00000
V1 V 0.98607 0.50151 0.24624 1.00000
V2 V 0.50678 0.98794 0.25769 1.00000
V3 V 0.00672 0.49733 0.75011 1.00000
V4 V 0.49615 0.01050 0.74801 1.00000
P1 P 0.77383 0.85485 0.07161 1.00000
P2 P 0.26349 0.65243 0.07109 1.00000
P3 P 0.73433 0.34222 0.43024 1.00000
P4 P 0.77566 0.85539 0.58028 1.00000
P5 P 0.23104 0.15347 0.42697 1.00000
P6 P 0.25900 0.65580 0.56781 1.00000
P7 P 0.72941 0.35520 0.92551 1.00000
P8 P 0.23269 0.14874 0.93062 1.00000
H1 H 0.49042 0.51224 0.00938 1.00000
H2 H 0.48298 0.50481 0.50769 1.00000
H3 H 0.01081 0.00916 0.48886 1.00000
H4 H 0.01409 0.00773 0.99315 1.00000
O1 O 0.95065 0.94847 0.09805 1.00000
O2 O 0.87433 0.34626 0.09209 1.00000
O3 O 0.82970 0.67105 0.14215 1.00000
O4 O 0.65729 0.93372 0.15525 1.00000
O5 O 0.44083 0.54386 0.09591 1.00000
O6 O 0.36642 0.16330 0.09860 1.00000
O7 O 0.32822 0.82798 0.14382 1.00000
O8 O 0.16837 0.55664 0.16030 1.00000
O9 O 0.83924 0.43308 0.34121 1.00000
O10 O 0.67683 0.16468 0.35679 1.00000
O11 O 0.63039 0.84138 0.40941 1.00000
O12 O 0.55461 0.43822 0.40591 1.00000
O13 O 0.34275 0.05872 0.34614 1.00000
O14 O 0.18014 0.32802 0.34821 1.00000
O15 O 0.94905 0.94295 0.58821 1.00000
O16 O 0.87654 0.32891 0.59067 1.00000
O17 O 0.12330 0.65852 0.40266 1.00000
O18 O 0.04974 0.06096 0.40322 1.00000
O19 O 0.80803 0.67611 0.64495 1.00000
O20 O 0.66091 0.95262 0.65624 1.00000
O21 O 0.44055 0.55298 0.59122 1.00000
O22 O 0.36388 0.17535 0.59158 1.00000
O23 O 0.32010 0.83071 0.63092 1.00000
O24 O 0.15793 0.56375 0.65442 1.00000
O25 O 0.83476 0.44375 0.83877 1.00000
O26 O 0.67687 0.17563 0.87106 1.00000
O27 O 0.63973 0.83024 0.90662 1.00000
O28 O 0.56519 0.47040 0.90902 1.00000
O29 O 0.33999 0.05544 0.84730 1.00000
O30 O 0.18260 0.32782 0.86889 1.00000
O31 O 0.12942 0.67029 0.90868 1.00000
O32 O 0.05427 0.05031 0.90726 1.00000
