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V4NO10

Alexandria ALEX

Alex-ID: agm005286649 · Space group: C2/m (#12)

Basic Information

Formula
V4NO10
Alex-ID
agm005286649
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.20
ų
Cell a
6.1532
Å
Cell b
6.1532
Å
Cell c
10.7766
Å
α angle
81.07
°
β angle
81.07
°
γ angle
34.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4NO10
V
4.00 · 26.7%
N
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.3771
eV/atom
Formation energy
-1.7866
eV/atom
Corrected total energy
-120.8086
eV
Raw total energy
-107.0577
eV

Electronic Structure

Indirect band gap
1.2275
eV
Direct band gap
1.2275
eV
DOS at Fermi level
-0.0015
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C10_19_spg12

Decomposition

V2O5 V3N2O7 NO2

Computed at

2023-05-07 00:19:15.379574

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: agm005286649).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005286649
data_agm005286649
_cell_length_a     6.15317
_cell_length_b     6.15317
_cell_length_c     10.77658
_cell_angle_alpha  81.06915
_cell_angle_beta   81.06915
_cell_angle_gamma  34.70278
_cell_volume       229.19939
_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 0.29807 0.29807 0.84090 1.00000
  V2 V 0.70193 0.70193 0.15910 1.00000
  V3 V 0.58910 0.58910 0.84467 1.00000
  V4 V 0.41090 0.41090 0.15533 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  O1 O 0.43376 0.43376 0.90471 1.00000
  O2 O 0.56624 0.56624 0.09529 1.00000
  O3 O 0.33443 0.33443 0.69169 1.00000
  O4 O 0.66557 0.66557 0.30831 1.00000
  O5 O 0.59726 0.59726 0.69524 1.00000
  O6 O 0.40274 0.40274 0.30476 1.00000
  O7 O 0.12377 0.12377 0.87474 1.00000
  O8 O 0.87623 0.87623 0.12526 1.00000
  O9 O 0.75694 0.75694 0.87973 1.00000
  O10 O 0.24306 0.24306 0.12027 1.00000
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