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V4HNO2

Alexandria ALEX

Alex-ID: agm007458563 · Space group: P2/m (#10)

Basic Information

Formula
V4HNO2
Alex-ID
agm007458563
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
86.99
ų
Cell a
5.3518
Å
Cell b
3.1596
Å
Cell c
5.4292
Å
α angle
90.00
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4HNO2
V
4.00 · 50.0%
H
1.00 · 12.5%
N
1.00 · 12.5%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6480
eV/atom
Formation energy
-0.8657
eV/atom
Corrected total energy
-64.5083
eV
Raw total energy
-56.3757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2282
eV
DOS at Fermi level
1.7521
Total magnetisation
11.9872
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

V3H2N V3H2 V2O3 V2N

Computed at

2025-04-29 18:48:31

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: agm007458563).

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 agm007458563
data_agm007458563
_cell_length_a     5.35181
_cell_length_b     3.15963
_cell_length_c     5.42915
_cell_angle_alpha  90.00000
_cell_angle_beta   108.63776
_cell_angle_gamma  90.00000
_cell_volume       86.99125
_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 0.25676 0.00000 0.75126 1.00000
  V2 V 0.74324 0.00000 0.24874 1.00000
  V3 V 0.74770 0.50000 0.73929 1.00000
  V4 V 0.25230 0.50000 0.26071 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
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