VH12C6NO4
Alexandria ALEXAlex-ID: agm005264092 · Space group: P2_1 (#4)
Basic Information
Formula
VH12C6NO4
Alex-ID
agm005264092
Elements
5
Sites
48
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
469.55
ų
Cell a
7.6200
Å
Cell b
7.4639
Å
Cell c
8.2674
Å
α angle
86.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
VH12C6NO4
V
2.00 · 4.2%
H
24.00 · 50.0%
C
12.00 · 25.0%
N
2.00 · 4.2%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.2339
eV/atom
Formation energy
-0.6485
eV/atom
Corrected total energy
-293.3774
eV
Raw total energy
-284.3951
eV
Electronic Structure
Indirect band gap
3.0104
eV
Direct band gap
3.0244
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D6E12_1_spg4
Decomposition
H4C H2O VN C
Computed at
2023-06-10 03:51:48.140691
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: agm005264092).
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 agm005264092
data_agm005264092
_cell_length_a 7.61996
_cell_length_b 7.46388
_cell_length_c 8.26740
_cell_angle_alpha 86.97746
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 469.54986
_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 0.18765 0.70482 0.74686 1.00000
V2 V 0.68765 0.29518 0.25314 1.00000
H1 H 0.40070 0.25616 0.83138 1.00000
H2 H 0.90070 0.74384 0.16862 1.00000
H3 H 0.41266 0.34721 0.62804 1.00000
H4 H 0.91266 0.65279 0.37196 1.00000
H5 H 0.67156 0.46468 0.76784 1.00000
H6 H 0.17156 0.53532 0.23216 1.00000
H7 H 0.54188 0.51227 0.93908 1.00000
H8 H 0.04188 0.48773 0.06092 1.00000
H9 H 0.41292 0.85022 0.35750 1.00000
H10 H 0.91292 0.14978 0.64250 1.00000
H11 H 0.43780 0.99192 0.52131 1.00000
H12 H 0.93780 0.00808 0.47869 1.00000
H13 H 0.53129 0.59279 0.50834 1.00000
H14 H 0.03129 0.40721 0.49166 1.00000
H15 H 0.67796 0.76999 0.54968 1.00000
H16 H 0.17796 0.23001 0.45032 1.00000
H17 H 0.44090 0.97444 0.03976 1.00000
H18 H 0.94090 0.02556 0.96024 1.00000
H19 H 0.44444 0.73675 0.07248 1.00000
H20 H 0.94444 0.26325 0.92752 1.00000
H21 H 0.69100 0.81332 0.88623 1.00000
H22 H 0.19100 0.18668 0.11377 1.00000
H23 H 0.55463 0.96151 0.76733 1.00000
H24 H 0.05463 0.03849 0.23267 1.00000
C1 C 0.39652 0.38193 0.75539 1.00000
C2 C 0.89652 0.61807 0.24461 1.00000
C3 C 0.54061 0.50894 0.80645 1.00000
C4 C 0.04061 0.49106 0.19355 1.00000
C5 C 0.40912 0.85292 0.49054 1.00000
C6 C 0.90912 0.14708 0.50946 1.00000
C7 C 0.54218 0.72127 0.56651 1.00000
C8 C 0.04218 0.27873 0.43349 1.00000
C9 C 0.42461 0.84703 0.97991 1.00000
C10 C 0.92461 0.15297 0.02009 1.00000
C11 C 0.55587 0.83518 0.84195 1.00000
C12 C 0.05587 0.16482 0.15805 1.00000
N1 N 0.49823 0.69058 0.73927 1.00000
N2 N 0.99823 0.30942 0.26073 1.00000
O1 O 0.22837 0.46263 0.77381 1.00000
O2 O 0.72837 0.53737 0.22619 1.00000
O3 O 0.23622 0.80595 0.54474 1.00000
O4 O 0.73622 0.19405 0.45526 1.00000
O5 O 0.24956 0.83719 0.91857 1.00000
O6 O 0.74956 0.16281 0.08143 1.00000
O7 O 0.97195 0.71318 0.75187 1.00000
O8 O 0.47195 0.28682 0.24813 1.00000
