LiV2P4(HO8)2
Alexandria ALEXAlex-ID: agm005283690 · Space group: P1 (#1)
Basic Information
Formula
LiV2P4(HO8)2
Alex-ID
agm005283690
Elements
5
Sites
50
Space group
P1 (#1)
Crystal system
triclinic
Volume
553.92
ų
Cell a
7.3685
Å
Cell b
9.3175
Å
Cell c
9.3078
Å
α angle
116.53
°
β angle
97.54
°
γ angle
97.43
°
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
0.0496
eV/atom
Formation energy
-2.4175
eV/atom
Corrected total energy
-376.0794
eV
Raw total energy
-346.8781
eV
Electronic Structure
Indirect band gap
1.0857
eV
Direct band gap
1.1320
eV
DOS at Fermi level
-0.0251
Total magnetisation
1.9912
μB
Additional Information
Prototype ID
AB2C2D4E16_58_spg1
Decomposition
VP2O7 LiP(HO2)2 VPO5
Computed at
2024-10-19 09:18:48
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: agm005283690).
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 agm005283690
data_agm005283690
_cell_length_a 7.36848
_cell_length_b 9.31749
_cell_length_c 9.30784
_cell_angle_alpha 116.53205
_cell_angle_beta 97.53518
_cell_angle_gamma 97.43441
_cell_volume 553.92430
_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 0.14297 0.86208 0.73208 1.00000
Li2 Li 0.35064 0.26883 0.63976 1.00000
V1 V 0.99749 0.49285 0.99867 1.00000
V2 V 0.51042 0.50280 0.49197 1.00000
V3 V 0.50602 0.00044 0.00659 1.00000
V4 V 0.98749 0.00054 0.49590 1.00000
P1 P 0.76262 0.88927 0.73605 1.00000
P2 P 0.23475 0.60826 0.76526 1.00000
P3 P 0.26625 0.73518 0.38523 1.00000
P4 P 0.26439 0.23327 0.88802 1.00000
P5 P 0.73005 0.26450 0.61246 1.00000
P6 P 0.73310 0.75673 0.11096 1.00000
P7 P 0.77894 0.38195 0.23867 1.00000
P8 P 0.23698 0.11734 0.26753 1.00000
H1 H 0.48273 0.97443 0.47979 1.00000
H2 H 0.51210 0.51341 0.01305 1.00000
H3 H 0.01195 0.50941 0.51800 1.00000
H4 H 0.01573 0.01805 0.02778 1.00000
O1 O 0.33166 0.79234 0.85487 1.00000
O2 O 0.17239 0.55542 0.89024 1.00000
O3 O 0.94177 0.90860 0.84931 1.00000
O4 O 0.87081 0.66348 0.00973 1.00000
O5 O 0.13784 0.82539 0.49865 1.00000
O6 O 0.06071 0.60148 0.64772 1.00000
O7 O 0.80946 0.93621 0.60379 1.00000
O8 O 0.65683 0.70172 0.64065 1.00000
O9 O 0.44209 0.85056 0.39544 1.00000
O10 O 0.43386 0.35083 0.89846 1.00000
O11 O 0.37081 0.01080 0.17942 1.00000
O12 O 0.36492 0.49906 0.67197 1.00000
O13 O 0.33171 0.60725 0.43408 1.00000
O14 O 0.30963 0.10088 0.93390 1.00000
O15 O 0.15500 0.14323 0.70392 1.00000
O16 O 0.15717 0.64129 0.20434 1.00000
O17 O 0.83863 0.35508 0.79653 1.00000
O18 O 0.84458 0.85440 0.29292 1.00000
O19 O 0.67786 0.87819 0.05436 1.00000
O20 O 0.67676 0.39982 0.56760 1.00000
O21 O 0.63729 0.48786 0.32657 1.00000
O22 O 0.61864 0.98408 0.82146 1.00000
O23 O 0.55053 0.15202 0.59140 1.00000
O24 O 0.56156 0.63921 0.10242 1.00000
O25 O 0.34621 0.30110 0.35355 1.00000
O26 O 0.18735 0.08410 0.40711 1.00000
O27 O 0.95095 0.40647 0.35908 1.00000
O28 O 0.86829 0.18044 0.50879 1.00000
O29 O 0.12532 0.32636 0.99110 1.00000
O30 O 0.05371 0.09677 0.15316 1.00000
O31 O 0.82601 0.43171 0.10665 1.00000
O32 O 0.66504 0.20173 0.14576 1.00000
