Li3V2P5O18
Alexandria ALEXAlex-ID: agm003282602 · Space group: P-1 (#2)
Basic Information
Formula
Li3V2P5O18
Alex-ID
agm003282602
Elements
4
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
662.52
ų
Cell a
6.3547
Å
Cell b
9.5968
Å
Cell c
11.0400
Å
α angle
99.91
°
β angle
92.49
°
γ angle
90.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3V2P5O18
Li
6.00 · 10.7%
V
4.00 · 7.1%
P
10.00 · 17.9%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0692
eV/atom
Formation energy
-2.6031
eV/atom
Corrected total energy
-426.3270
eV
Raw total energy
-394.3166
eV
Electronic Structure
Indirect band gap
1.2145
eV
Direct band gap
1.2300
eV
DOS at Fermi level
-0.0122
Total magnetisation
3.8309
μB
Additional Information
Prototype ID
A2B3C5D18_9_spg2
Decomposition
LiV2(PO4)3 LiPO3
Computed at
2022-05-14 23:33:45.886100
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: agm003282602).
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 agm003282602
data_agm003282602
_cell_length_a 6.35467
_cell_length_b 9.59675
_cell_length_c 11.04005
_cell_angle_alpha 99.90665
_cell_angle_beta 92.48987
_cell_angle_gamma 90.49319
_cell_volume 662.51506
_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 0.11452 0.19888 0.67659 1.00000
Li2 Li 0.47699 0.74108 0.36414 1.00000
Li3 Li 0.98950 0.10147 0.86479 1.00000
Li4 Li 0.88548 0.80112 0.32341 1.00000
Li5 Li 0.52301 0.25892 0.63586 1.00000
Li6 Li 0.01050 0.89853 0.13521 1.00000
V1 V 0.21498 0.33679 0.42704 1.00000
V2 V 0.67576 0.22564 0.05988 1.00000
V3 V 0.32424 0.77436 0.94012 1.00000
V4 V 0.78502 0.66321 0.57296 1.00000
P1 P 0.83357 0.71291 0.88327 1.00000
P2 P 0.71818 0.41455 0.35931 1.00000
P3 P 0.51970 0.96107 0.19209 1.00000
P4 P 0.76546 0.98684 0.61080 1.00000
P5 P 0.80496 0.40045 0.84778 1.00000
P6 P 0.23454 0.01316 0.38920 1.00000
P7 P 0.16643 0.28709 0.11673 1.00000
P8 P 0.19504 0.59955 0.15222 1.00000
P9 P 0.48030 0.03893 0.80791 1.00000
P10 P 0.28182 0.58545 0.64069 1.00000
O1 O 0.58756 0.93814 0.69754 1.00000
O2 O 0.78159 0.83751 0.51749 1.00000
O3 O 0.89286 0.55974 0.90628 1.00000
O4 O 0.33369 0.91449 0.09660 1.00000
O5 O 0.62354 0.84063 0.24046 1.00000
O6 O 0.66631 0.08551 0.90340 1.00000
O7 O 0.68573 0.10225 0.54641 1.00000
O8 O 0.01124 0.69620 0.17690 1.00000
O9 O 0.08264 0.63596 0.56931 1.00000
O10 O 0.01395 0.80971 0.94843 1.00000
O11 O 0.30828 0.63507 0.03448 1.00000
O12 O 0.26182 0.42008 0.60540 1.00000
O13 O 0.69172 0.36493 0.96552 1.00000
O14 O 0.98605 0.19029 0.05157 1.00000
O15 O 0.31427 0.89775 0.45359 1.00000
O16 O 0.21841 0.16249 0.48251 1.00000
O17 O 0.65782 0.41511 0.74110 1.00000
O18 O 0.03153 0.98213 0.31296 1.00000
O19 O 0.28087 0.64033 0.77766 1.00000
O20 O 0.71913 0.35967 0.22234 1.00000
O21 O 0.10714 0.44026 0.09372 1.00000
O22 O 0.17696 0.28591 0.25498 1.00000
O23 O 0.37074 0.23659 0.05898 1.00000
O24 O 0.82304 0.71409 0.74502 1.00000
O25 O 0.34218 0.58489 0.25890 1.00000
O26 O 0.32555 0.93900 0.85715 1.00000
O27 O 0.67445 0.06100 0.14285 1.00000
O28 O 0.37646 0.15937 0.75954 1.00000
O29 O 0.96847 0.01787 0.68704 1.00000
O30 O 0.48581 0.63358 0.58334 1.00000
O31 O 0.98876 0.30380 0.82310 1.00000
O32 O 0.62926 0.76341 0.94102 1.00000
O33 O 0.73818 0.57992 0.39460 1.00000
O34 O 0.41244 0.06186 0.30246 1.00000
O35 O 0.51419 0.36642 0.41666 1.00000
O36 O 0.91736 0.36404 0.43069 1.00000
