V3(PO4)2
Alexandria ALEXAlex-ID: agm006227301 · Space group: P2_1/c (#14)
Basic Information
Formula
V3(PO4)2
Alex-ID
agm006227301
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
656.89
ų
Cell a
9.7599
Å
Cell b
8.3003
Å
Cell c
8.6020
Å
α angle
70.50
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V3(PO4)2
V
12.00 · 23.1%
P
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0869
eV/atom
Formation energy
-2.4649
eV/atom
Corrected total energy
-439.5406
eV
Raw total energy
-396.8833
eV
Electronic Structure
Indirect band gap
1.9910
eV
Direct band gap
2.0075
eV
DOS at Fermi level
0.0000
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
A2B3C8_96_spg14
Decomposition
V2PO5 VPO4 V4P3
Computed at
2024-10-21 22:56:09
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: agm006227301).
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 agm006227301
data_agm006227301
_cell_length_a 9.75993
_cell_length_b 8.30030
_cell_length_c 8.60197
_cell_angle_alpha 70.50308
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 656.89036
_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
V1 V 0.60710 0.30495 0.91073 1.00000
V2 V 0.63290 0.99758 0.61970 1.00000
V3 V 0.24220 0.40630 0.98373 1.00000
V4 V 0.89290 0.30495 0.41073 1.00000
V5 V 0.86710 0.99758 0.11970 1.00000
V6 V 0.25780 0.40630 0.48373 1.00000
V7 V 0.74220 0.59370 0.51627 1.00000
V8 V 0.13290 0.00242 0.88030 1.00000
V9 V 0.10710 0.69505 0.58927 1.00000
V10 V 0.75780 0.59370 0.01627 1.00000
V11 V 0.36710 0.00242 0.38030 1.00000
V12 V 0.39290 0.69505 0.08927 1.00000
P1 P 0.39391 0.12496 0.81793 1.00000
P2 P 0.93592 0.35105 0.80488 1.00000
P3 P 0.10609 0.12496 0.31793 1.00000
P4 P 0.43592 0.64895 0.69512 1.00000
P5 P 0.56408 0.35105 0.30488 1.00000
P6 P 0.89391 0.87504 0.68207 1.00000
P7 P 0.06408 0.64895 0.19512 1.00000
P8 P 0.60609 0.87504 0.18207 1.00000
O1 O 0.96001 0.15544 0.89109 1.00000
O2 O 0.39153 0.25155 0.91676 1.00000
O3 O 0.54233 0.13872 0.75265 1.00000
O4 O 0.82179 0.40617 0.90242 1.00000
O5 O 0.84624 0.05676 0.57407 1.00000
O6 O 0.28107 0.17540 0.68268 1.00000
O7 O 0.07426 0.44853 0.79840 1.00000
O8 O 0.38334 0.61192 0.87429 1.00000
O9 O 0.88334 0.38808 0.62571 1.00000
O10 O 0.53999 0.15544 0.39109 1.00000
O11 O 0.57426 0.55147 0.70160 1.00000
O12 O 0.10847 0.25155 0.41676 1.00000
O13 O 0.78107 0.82460 0.81732 1.00000
O14 O 0.95767 0.13872 0.25265 1.00000
O15 O 0.34624 0.94324 0.92593 1.00000
O16 O 0.67821 0.40617 0.40242 1.00000
O17 O 0.32179 0.59383 0.59758 1.00000
O18 O 0.65376 0.05676 0.07407 1.00000
O19 O 0.04233 0.86128 0.74735 1.00000
O20 O 0.21893 0.17540 0.18268 1.00000
O21 O 0.89153 0.74845 0.58324 1.00000
O22 O 0.42574 0.44853 0.29840 1.00000
O23 O 0.46001 0.84456 0.60891 1.00000
O24 O 0.11666 0.61192 0.37429 1.00000
O25 O 0.61666 0.38808 0.12571 1.00000
O26 O 0.92574 0.55147 0.20160 1.00000
O27 O 0.71893 0.82460 0.31732 1.00000
O28 O 0.15376 0.94324 0.42593 1.00000
O29 O 0.17821 0.59383 0.09758 1.00000
O30 O 0.45767 0.86128 0.24735 1.00000
O31 O 0.60847 0.74845 0.08324 1.00000
O32 O 0.03999 0.84456 0.10891 1.00000
