LiVP2HO8
Alexandria ALEXAlex-ID: agm005282504 · Space group: P1 (#1)
Basic Information
Formula
LiVP2HO8
Alex-ID
agm005282504
Elements
5
Sites
52
Space group
P1 (#1)
Crystal system
triclinic
Volume
563.69
ų
Cell a
7.7846
Å
Cell b
8.0155
Å
Cell c
9.7337
Å
α angle
89.99
°
β angle
111.86
°
γ angle
90.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiVP2HO8
Li
4.00 · 7.7%
V
4.00 · 7.7%
P
8.00 · 15.4%
H
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0309
eV/atom
Formation energy
-2.4946
eV/atom
Corrected total energy
-388.7469
eV
Raw total energy
-359.5456
eV
Electronic Structure
Indirect band gap
1.4075
eV
Direct band gap
1.4075
eV
DOS at Fermi level
-0.0006
Total magnetisation
3.9977
μB
Additional Information
Prototype ID
ABCD2E8_124_spg1
Decomposition
LiP(HO2)2 LiV2(PO4)3
Computed at
2024-10-18 11:32:40
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: agm005282504).
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 agm005282504
data_agm005282504
_cell_length_a 7.78463
_cell_length_b 8.01553
_cell_length_c 9.73375
_cell_angle_alpha 89.99265
_cell_angle_beta 111.86043
_cell_angle_gamma 90.15762
_cell_volume 563.68946
_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 0.64229 0.37179 0.77414 1.00000
Li2 Li 0.85464 0.87332 0.72786 1.00000
Li3 Li 0.36004 0.63104 0.22149 1.00000
Li4 Li 0.85463 0.87308 0.22430 1.00000
V1 V 0.01446 0.49677 0.75389 1.00000
V2 V 0.48523 0.99511 0.74630 1.00000
V3 V 0.99978 0.49306 0.25302 1.00000
V4 V 0.49234 0.01277 0.25221 1.00000
P1 P 0.23084 0.84734 0.93388 1.00000
P2 P 0.73677 0.65389 0.93128 1.00000
P3 P 0.26584 0.34257 0.56614 1.00000
P4 P 0.23291 0.84657 0.43016 1.00000
P5 P 0.75950 0.15716 0.56844 1.00000
P6 P 0.74212 0.65962 0.43444 1.00000
P7 P 0.26820 0.35152 0.06837 1.00000
P8 P 0.76007 0.15713 0.06602 1.00000
H1 H 0.50941 0.51022 0.98997 1.00000
H2 H 0.51444 0.50732 0.49116 1.00000
H3 H 0.98485 0.01103 0.51134 1.00000
H4 H 0.98629 0.01054 0.01068 1.00000
O1 O 0.05417 0.94394 0.90758 1.00000
O2 O 0.13258 0.33254 0.90569 1.00000
O3 O 0.18327 0.67207 0.86490 1.00000
O4 O 0.34948 0.93943 0.85621 1.00000
O5 O 0.56085 0.54696 0.90497 1.00000
O6 O 0.63538 0.17371 0.90059 1.00000
O7 O 0.68608 0.82380 0.85361 1.00000
O8 O 0.84419 0.55145 0.85259 1.00000
O9 O 0.15537 0.44038 0.64885 1.00000
O10 O 0.31177 0.16797 0.63597 1.00000
O11 O 0.36492 0.82927 0.59391 1.00000
O12 O 0.44490 0.43532 0.58796 1.00000
O13 O 0.65656 0.05255 0.65059 1.00000
O14 O 0.81266 0.32671 0.64638 1.00000
O15 O 0.05294 0.93518 0.40797 1.00000
O16 O 0.12917 0.32929 0.40395 1.00000
O17 O 0.86231 0.67744 0.60049 1.00000
O18 O 0.93622 0.05167 0.59345 1.00000
O19 O 0.19408 0.67556 0.35042 1.00000
O20 O 0.34899 0.94863 0.35418 1.00000
O21 O 0.55885 0.56408 0.40903 1.00000
O22 O 0.63387 0.17619 0.40477 1.00000
O23 O 0.68753 0.82697 0.35246 1.00000
O24 O 0.85517 0.56035 0.35887 1.00000
O25 O 0.15811 0.44733 0.15207 1.00000
O26 O 0.31845 0.17624 0.13466 1.00000
O27 O 0.35901 0.83254 0.09954 1.00000
O28 O 0.43675 0.46059 0.09120 1.00000
O29 O 0.65657 0.05641 0.14921 1.00000
O30 O 0.81795 0.32977 0.13430 1.00000
O31 O 0.85717 0.67440 0.09767 1.00000
O32 O 0.93389 0.04682 0.09269 1.00000
