V9O22
Alexandria ALEXAlex-ID: agm006228293 · Space group: P2_1 (#4)
Basic Information
Formula
V9O22
Alex-ID
agm006228293
Elements
2
Sites
62
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
780.82
ų
Cell a
9.7917
Å
Cell b
5.5648
Å
Cell c
14.3463
Å
α angle
87.26
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V9O22
V
18.00 · 29.0%
O
44.00 · 71.0%
Energy & Stability
Energy above hull
0.0875
eV/atom
Formation energy
-2.2341
eV/atom
Corrected total energy
-520.8116
eV
Raw total energy
-459.6348
eV
Electronic Structure
Indirect band gap
1.1522
eV
Direct band gap
1.2083
eV
DOS at Fermi level
-0.0213
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
A9B22_0_spg4
Decomposition
V4O9 V2O5
Computed at
2024-10-27 16:00:05
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: agm006228293).
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 agm006228293
data_agm006228293
_cell_length_a 9.79170
_cell_length_b 5.56480
_cell_length_c 14.34630
_cell_angle_alpha 87.25975
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 780.81926
_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 0.96920 0.27672 0.38931 1.00000
V2 V 0.68375 0.25824 0.03842 1.00000
V3 V 0.98362 0.20634 0.89627 1.00000
V4 V 0.21935 0.02311 0.74918 1.00000
V5 V 0.71935 0.97689 0.25082 1.00000
V6 V 0.46920 0.72328 0.61069 1.00000
V7 V 0.48362 0.79366 0.10373 1.00000
V8 V 0.82061 0.75786 0.52968 1.00000
V9 V 0.01521 0.81842 0.25193 1.00000
V10 V 0.50467 0.71399 0.39776 1.00000
V11 V 0.18375 0.74176 0.96158 1.00000
V12 V 0.51874 0.68501 0.88981 1.00000
V13 V 0.27427 0.50749 0.25532 1.00000
V14 V 0.77427 0.49251 0.74468 1.00000
V15 V 0.00467 0.28601 0.60224 1.00000
V16 V 0.32061 0.24214 0.47032 1.00000
V17 V 0.01874 0.31499 0.11019 1.00000
V18 V 0.51521 0.18158 0.74807 1.00000
O1 O 0.14624 0.24709 0.49849 1.00000
O2 O 0.33189 0.22596 0.69418 1.00000
O3 O 0.82830 0.25405 0.32639 1.00000
O4 O 0.68658 0.24427 0.15720 1.00000
O5 O 0.14788 0.21783 0.83125 1.00000
O6 O 0.08925 0.01588 0.66920 1.00000
O7 O 0.55844 0.98079 0.65898 1.00000
O8 O 0.90544 0.02256 0.49567 1.00000
O9 O 0.09548 0.99356 0.99380 1.00000
O10 O 0.93436 0.03368 0.17146 1.00000
O11 O 0.05844 0.01921 0.34102 1.00000
O12 O 0.40544 0.97744 0.50433 1.00000
O13 O 0.58925 0.98412 0.33080 1.00000
O14 O 0.40710 0.01563 0.14749 1.00000
O15 O 0.90710 0.98437 0.85251 1.00000
O16 O 0.43436 0.96632 0.82854 1.00000
O17 O 0.59548 0.00644 0.00620 1.00000
O18 O 0.32830 0.74595 0.67361 1.00000
O19 O 0.64788 0.78217 0.16875 1.00000
O20 O 0.83189 0.77404 0.30582 1.00000
O21 O 0.64624 0.75291 0.50151 1.00000
O22 O 0.81935 0.74188 0.64881 1.00000
O23 O 0.18658 0.75573 0.84280 1.00000
O24 O 0.17116 0.77450 0.19977 1.00000
O25 O 0.34490 0.72581 0.34156 1.00000
O26 O 0.36238 0.74575 0.99521 1.00000
O27 O 0.66727 0.70239 0.82947 1.00000
O28 O 0.41402 0.50981 0.50737 1.00000
O29 O 0.56710 0.49107 0.67256 1.00000
O30 O 0.08079 0.50529 0.64921 1.00000
O31 O 0.58079 0.49471 0.35079 1.00000
O32 O 0.40788 0.53409 0.17282 1.00000
O33 O 0.06710 0.50893 0.32744 1.00000
O34 O 0.59384 0.52464 0.00274 1.00000
O35 O 0.94176 0.54399 0.15821 1.00000
O36 O 0.91402 0.49019 0.49263 1.00000
O37 O 0.44176 0.45601 0.84179 1.00000
O38 O 0.09384 0.47536 0.99726 1.00000
O39 O 0.90788 0.46591 0.82718 1.00000
O40 O 0.84490 0.27419 0.65844 1.00000
O41 O 0.31935 0.25812 0.35119 1.00000
O42 O 0.16727 0.29761 0.17053 1.00000
O43 O 0.86238 0.25425 0.00479 1.00000
O44 O 0.67116 0.22550 0.80023 1.00000
