LiV9O22
Alexandria ALEXAlex-ID: agm005238375 · Space group: P2_1/m (#11)
Basic Information
Formula
LiV9O22
Alex-ID
agm005238375
Elements
3
Sites
64
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
802.74
ų
Cell a
21.5993
Å
Cell b
3.6678
Å
Cell c
10.3276
Å
α angle
90.00
°
β angle
78.85
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiV9O22
Li
2.00 · 3.1%
V
18.00 · 28.1%
O
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0424
eV/atom
Formation energy
-2.3176
eV/atom
Corrected total energy
-534.4525
eV
Raw total energy
-473.2757
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0874
eV
DOS at Fermi level
2.0720
Total magnetisation
4.0322
μB
Additional Information
Prototype ID
AB9C22_2_spg11
Decomposition
V4O9 LiVO3 V2O5
Computed at
2024-10-16 02:49:19
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: agm005238375).
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 agm005238375
data_agm005238375
_cell_length_a 21.59929
_cell_length_b 3.66784
_cell_length_c 10.32755
_cell_angle_alpha 90.00000
_cell_angle_beta 78.85145
_cell_angle_gamma 90.00000
_cell_volume 802.73822
_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 0.16543 0.75000 0.47101 1.00000
Li2 Li 0.83457 0.25000 0.52899 1.00000
V1 V 0.02649 0.25000 0.37970 1.00000
V2 V 0.09268 0.75000 0.77990 1.00000
V3 V 0.06412 0.25000 0.03263 1.00000
V4 V 0.25891 0.75000 0.80395 1.00000
V5 V 0.28564 0.25000 0.54892 1.00000
V6 V 0.36938 0.75000 0.96066 1.00000
V7 V 0.31583 0.25000 0.19599 1.00000
V8 V 0.40586 0.75000 0.60662 1.00000
V9 V 0.42992 0.25000 0.35271 1.00000
V10 V 0.57008 0.75000 0.64729 1.00000
V11 V 0.59414 0.25000 0.39338 1.00000
V12 V 0.68417 0.75000 0.80401 1.00000
V13 V 0.63062 0.25000 0.03934 1.00000
V14 V 0.71436 0.75000 0.45108 1.00000
V15 V 0.74109 0.25000 0.19605 1.00000
V16 V 0.93588 0.75000 0.96737 1.00000
V17 V 0.90732 0.25000 0.22010 1.00000
V18 V 0.97351 0.75000 0.62030 1.00000
O1 O 0.00634 0.75000 0.42147 1.00000
O2 O 0.07781 0.25000 0.83481 1.00000
O3 O 0.01577 0.25000 0.20783 1.00000
O4 O 0.09039 0.75000 0.61857 1.00000
O5 O 0.04866 0.75000 0.99640 1.00000
O6 O 0.10249 0.25000 0.36765 1.00000
O7 O 0.17169 0.75000 0.78120 1.00000
O8 O 0.24944 0.75000 0.96350 1.00000
O9 O 0.13418 0.25000 0.06116 1.00000
O10 O 0.21450 0.25000 0.50780 1.00000
O11 O 0.26434 0.25000 0.74612 1.00000
O12 O 0.24011 0.25000 0.22877 1.00000
O13 O 0.30299 0.75000 0.57366 1.00000
O14 O 0.35517 0.75000 0.79004 1.00000
O15 O 0.33523 0.25000 0.36458 1.00000
O16 O 0.44449 0.75000 0.94009 1.00000
O17 O 0.38805 0.25000 0.56878 1.00000
O18 O 0.33711 0.75000 0.15861 1.00000
O19 O 0.34655 0.25000 0.00177 1.00000
O20 O 0.42604 0.75000 0.40487 1.00000
O21 O 0.48189 0.75000 0.63448 1.00000
O22 O 0.43642 0.25000 0.19420 1.00000
O23 O 0.56358 0.75000 0.80580 1.00000
O24 O 0.51811 0.25000 0.36552 1.00000
O25 O 0.57396 0.25000 0.59513 1.00000
O26 O 0.66289 0.25000 0.84139 1.00000
O27 O 0.61195 0.75000 0.43122 1.00000
O28 O 0.55551 0.25000 0.05991 1.00000
O29 O 0.66477 0.75000 0.63542 1.00000
O30 O 0.64483 0.25000 0.20996 1.00000
O31 O 0.69701 0.25000 0.42634 1.00000
O32 O 0.75989 0.75000 0.77123 1.00000
O33 O 0.65345 0.75000 0.99823 1.00000
O34 O 0.73566 0.75000 0.25388 1.00000
O35 O 0.78550 0.75000 0.49220 1.00000
O36 O 0.86582 0.75000 0.93884 1.00000
O37 O 0.75056 0.25000 0.03650 1.00000
O38 O 0.82831 0.25000 0.21880 1.00000
O39 O 0.89751 0.75000 0.63235 1.00000
O40 O 0.95134 0.25000 0.00360 1.00000
O41 O 0.90961 0.25000 0.38143 1.00000
O42 O 0.98423 0.75000 0.79217 1.00000
O43 O 0.92219 0.75000 0.16519 1.00000
O44 O 0.99366 0.25000 0.57853 1.00000
