LiV2P4(HO8)2
Alexandria ALEXAlex-ID: agm005288715 · Space group: P1 (#1)
Basic Information
Formula
LiV2P4(HO8)2
Alex-ID
agm005288715
Elements
5
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
554.07
ų
Cell a
4.8925
Å
Cell b
7.9484
Å
Cell c
14.3028
Å
α angle
89.40
°
β angle
85.02
°
γ angle
89.81
°
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
0.0506
eV/atom
Formation energy
-2.4165
eV/atom
Corrected total energy
-376.0285
eV
Raw total energy
-346.8272
eV
Electronic Structure
Indirect band gap
1.1215
eV
Direct band gap
1.1215
eV
DOS at Fermi level
-0.0240
Total magnetisation
1.9551
μB
Additional Information
Prototype ID
AB2C2D4E16_52_spg1
Decomposition
VP2O7 LiP(HO2)2 VPO5
Computed at
2024-10-19 08:17:13
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: agm005288715).
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 agm005288715
data_agm005288715
_cell_length_a 4.89252
_cell_length_b 7.94839
_cell_length_c 14.30278
_cell_angle_alpha 89.39594
_cell_angle_beta 85.02180
_cell_angle_gamma 89.81001
_cell_volume 554.07165
_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 0.97474 0.86613 0.42623 1.00000
Li2 Li 0.47472 0.86612 0.92622 1.00000
V1 V 0.99487 0.49425 0.50249 1.00000
V2 V 0.74439 0.00581 0.24352 1.00000
V3 V 0.49486 0.49425 0.00249 1.00000
V4 V 0.24438 0.00581 0.74352 1.00000
P1 P 0.99039 0.35584 0.13619 1.00000
P2 P 0.49041 0.35583 0.63619 1.00000
P3 P 0.25454 0.84805 0.11602 1.00000
P4 P 0.75453 0.84805 0.61602 1.00000
P5 P 0.24012 0.15497 0.38017 1.00000
P6 P 0.74010 0.15497 0.88017 1.00000
P7 P 0.51285 0.65374 0.36598 1.00000
P8 P 0.01284 0.65373 0.86597 1.00000
H1 H 0.28275 0.50951 0.25636 1.00000
H2 H 0.78275 0.50949 0.75635 1.00000
H3 H 0.46910 0.00990 0.49240 1.00000
H4 H 0.96909 0.00990 0.99240 1.00000
O1 O 0.73026 0.56060 0.42033 1.00000
O2 O 0.23025 0.56060 0.92033 1.00000
O3 O 0.87372 0.17111 0.16287 1.00000
O4 O 0.37373 0.17109 0.66286 1.00000
O5 O 0.99248 0.84375 0.18613 1.00000
O6 O 0.49245 0.84374 0.68612 1.00000
O7 O 0.04603 0.43999 0.22541 1.00000
O8 O 0.54608 0.43996 0.72540 1.00000
O9 O 0.01695 0.05929 0.33105 1.00000
O10 O 0.51694 0.05929 0.83105 1.00000
O11 O 0.15386 0.33059 0.41045 1.00000
O12 O 0.65386 0.33058 0.91046 1.00000
O13 O 0.21525 0.95061 0.02831 1.00000
O14 O 0.71524 0.95061 0.52830 1.00000
O15 O 0.23890 0.32984 0.06325 1.00000
O16 O 0.73891 0.32983 0.56324 1.00000
O17 O 0.24507 0.67467 0.43134 1.00000
O18 O 0.74506 0.67467 0.93133 1.00000
O19 O 0.27893 0.03952 0.46684 1.00000
O20 O 0.77893 0.03950 0.96684 1.00000
O21 O 0.35375 0.67089 0.09202 1.00000
O22 O 0.85374 0.67087 0.59202 1.00000
O23 O 0.47678 0.93732 0.17282 1.00000
O24 O 0.97674 0.93731 0.67281 1.00000
O25 O 0.47008 0.56293 0.27482 1.00000
O26 O 0.97007 0.56291 0.77481 1.00000
O27 O 0.50622 0.16094 0.31264 1.00000
O28 O 0.00621 0.16094 0.81264 1.00000
O29 O 0.64084 0.83073 0.34067 1.00000
O30 O 0.14083 0.83072 0.84067 1.00000
O31 O 0.75929 0.44185 0.08409 1.00000
O32 O 0.25930 0.44184 0.58409 1.00000
