V8O15
Alexandria ALEXAlex-ID: agm006222804 · Space group: P-1 (#2)
Basic Information
Formula
V8O15
Alex-ID
agm006222804
Elements
2
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
486.90
ų
Cell a
5.5445
Å
Cell b
7.0918
Å
Cell c
13.5063
Å
α angle
101.57
°
β angle
96.73
°
γ angle
107.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V8O15
V
16.00 · 34.8%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0025
eV/atom
Formation energy
-2.4702
eV/atom
Corrected total energy
-408.2710
eV
Raw total energy
-360.2903
eV
Electronic Structure
Indirect band gap
0.4942
eV
Direct band gap
0.5940
eV
DOS at Fermi level
-0.3155
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
A8B15_1_spg2
Decomposition
VO2 V3O5
Computed at
2024-10-29 13:18:30
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: agm006222804).
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 agm006222804
data_agm006222804
_cell_length_a 5.54447
_cell_length_b 7.09182
_cell_length_c 13.50632
_cell_angle_alpha 101.56819
_cell_angle_beta 96.73179
_cell_angle_gamma 107.58565
_cell_volume 486.89886
_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 0.31271 0.15634 0.18706 1.00000
V2 V 0.18485 0.68210 0.95295 1.00000
V3 V 0.73932 0.67159 0.56011 1.00000
V4 V 0.74095 0.17308 0.56620 1.00000
V5 V 0.26068 0.32841 0.43989 1.00000
V6 V 0.82553 0.82277 0.05104 1.00000
V7 V 0.77708 0.98420 0.30914 1.00000
V8 V 0.25905 0.82692 0.43380 1.00000
V9 V 0.21110 0.51115 0.69278 1.00000
V10 V 0.69355 0.35895 0.82232 1.00000
V11 V 0.68729 0.84366 0.81294 1.00000
V12 V 0.22292 0.01580 0.69086 1.00000
V13 V 0.81515 0.31790 0.04705 1.00000
V14 V 0.78890 0.48885 0.30722 1.00000
V15 V 0.30645 0.64105 0.17768 1.00000
V16 V 0.17447 0.17723 0.94896 1.00000
O1 O 0.12166 0.51906 0.39135 1.00000
O2 O 0.06928 0.21587 0.65439 1.00000
O3 O 0.59963 0.86796 0.52583 1.00000
O4 O 0.94302 0.48982 0.18264 1.00000
O5 O 0.87834 0.48094 0.60865 1.00000
O6 O 0.20361 0.46041 0.02209 1.00000
O7 O 0.81113 0.15489 0.89377 1.00000
O8 O 0.40037 0.13204 0.47417 1.00000
O9 O 0.45628 0.44811 0.21899 1.00000
O10 O 0.14067 0.14340 0.28935 1.00000
O11 O 0.99648 0.12921 0.08019 1.00000
O12 O 0.91090 0.17135 0.45105 1.00000
O13 O 0.67233 0.80561 0.15580 1.00000
O14 O 0.85933 0.85660 0.71065 1.00000
O15 O 0.38331 0.50924 0.57707 1.00000
O16 O 0.79639 0.53959 0.97791 1.00000
O17 O 0.57785 0.17536 0.68266 1.00000
O18 O 0.05698 0.51018 0.81736 1.00000
O19 O 0.32767 0.19439 0.84420 1.00000
O20 O 0.35407 0.81375 0.74229 1.00000
O21 O 0.48486 0.20018 0.04905 1.00000
O22 O 0.08910 0.82865 0.54895 1.00000
O23 O 0.93072 0.78413 0.34561 1.00000
O24 O 0.18887 0.84511 0.10623 1.00000
O25 O 0.00352 0.87079 0.91981 1.00000
O26 O 0.42215 0.82464 0.31734 1.00000
O27 O 0.54372 0.55189 0.78101 1.00000
O28 O 0.64593 0.18625 0.25771 1.00000
O29 O 0.51514 0.79982 0.95095 1.00000
O30 O 0.61669 0.49076 0.42293 1.00000
