LiV2P4(HO8)2
Alexandria ALEXAlex-ID: agm005282593 · Space group: Pc (#7)
Basic Information
Formula
LiV2P4(HO8)2
Alex-ID
agm005282593
Elements
5
Sites
50
Space group
Pc (#7)
Crystal system
monoclinic
Volume
552.79
ų
Cell a
7.7726
Å
Cell b
7.9158
Å
Cell c
9.7869
Å
α angle
90.01
°
β angle
113.36
°
γ angle
90.00
°
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
0.0533
eV/atom
Formation energy
-2.4138
eV/atom
Corrected total energy
-375.8948
eV
Raw total energy
-346.6936
eV
Electronic Structure
Indirect band gap
0.9418
eV
Direct band gap
0.9990
eV
DOS at Fermi level
-0.1118
Total magnetisation
1.9952
μB
Additional Information
Prototype ID
AB2C2D4E16_57_spg7
Decomposition
VP2O7 LiP(HO2)2 VPO5
Computed at
2024-10-19 09:59:28
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: agm005282593).
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 agm005282593
data_agm005282593
_cell_length_a 7.77258
_cell_length_b 7.91576
_cell_length_c 9.78685
_cell_angle_alpha 90.00639
_cell_angle_beta 113.35979
_cell_angle_gamma 89.99954
_cell_volume 552.78872
_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 0.85921 0.86668 0.72362 1.00000
Li2 Li 0.35918 0.63611 0.22352 1.00000
V1 V 0.00364 0.49550 0.75192 1.00000
V2 V 0.48982 0.00009 0.74687 1.00000
V3 V 0.98991 0.50296 0.24682 1.00000
V4 V 0.50351 0.00747 0.25198 1.00000
P1 P 0.23542 0.84542 0.92978 1.00000
P2 P 0.72466 0.64421 0.92299 1.00000
P3 P 0.26856 0.35497 0.56958 1.00000
P4 P 0.22458 0.85867 0.42297 1.00000
P5 P 0.76151 0.15581 0.57047 1.00000
P6 P 0.73548 0.65760 0.42978 1.00000
P7 P 0.26144 0.34705 0.07030 1.00000
P8 P 0.76842 0.14810 0.06971 1.00000
H1 H 0.48447 0.49172 0.00762 1.00000
H2 H 0.49291 0.49418 0.51060 1.00000
H3 H 0.98430 0.01093 0.50767 1.00000
H4 H 0.99277 0.00882 0.01079 1.00000
O1 O 0.05723 0.94189 0.90606 1.00000
O2 O 0.12563 0.32957 0.90645 1.00000
O3 O 0.18821 0.66955 0.86009 1.00000
O4 O 0.34675 0.94370 0.84846 1.00000
O5 O 0.55477 0.54421 0.90767 1.00000
O6 O 0.63484 0.16086 0.90346 1.00000
O7 O 0.67577 0.82596 0.85399 1.00000
O8 O 0.84364 0.56497 0.84411 1.00000
O9 O 0.16226 0.43643 0.65549 1.00000
O10 O 0.33192 0.17408 0.63699 1.00000
O11 O 0.36388 0.84449 0.59292 1.00000
O12 O 0.44595 0.45630 0.59388 1.00000
O13 O 0.66490 0.05056 0.65636 1.00000
O14 O 0.81649 0.33082 0.63754 1.00000
O15 O 0.05437 0.95818 0.40762 1.00000
O16 O 0.13496 0.34213 0.40333 1.00000
O17 O 0.87186 0.67366 0.59511 1.00000
O18 O 0.93816 0.04830 0.59396 1.00000
O19 O 0.17622 0.67691 0.35386 1.00000
O20 O 0.34337 0.93830 0.34409 1.00000
O21 O 0.55740 0.56081 0.40584 1.00000
O22 O 0.62560 0.17328 0.40664 1.00000
O23 O 0.68799 0.83352 0.36028 1.00000
O24 O 0.84710 0.55965 0.34853 1.00000
O25 O 0.16470 0.45234 0.15608 1.00000
O26 O 0.31636 0.17206 0.13739 1.00000
O27 O 0.37192 0.82931 0.09510 1.00000
O28 O 0.43811 0.45456 0.09384 1.00000
O29 O 0.66215 0.06658 0.15560 1.00000
O30 O 0.83168 0.32902 0.13711 1.00000
O31 O 0.86395 0.65855 0.09295 1.00000
O32 O 0.94592 0.04692 0.09406 1.00000
