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V3H4NO7

Alexandria ALEX

Alex-ID: agm005258905 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V3H4NO7
Alex-ID
agm005258905
Elements
4
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.32
ų
Cell a
8.4968
Å
Cell b
8.4968
Å
Cell c
12.7043
Å
α angle
53.11
°
β angle
53.11
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3H4NO7
V
6.00 · 20.0%
H
8.00 · 26.7%
N
2.00 · 6.7%
O
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-1.8332
eV/atom
Corrected total energy
-220.9442
eV
Raw total energy
-201.0201
eV

Electronic Structure

Indirect band gap
1.5565
eV
Direct band gap
1.5814
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D7_9_spg12

Decomposition

V2H3O5 VHO2 N2

Computed at

2023-05-14 03:25:08.397654

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: agm005258905).

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 agm005258905
data_agm005258905
_cell_length_a     8.49678
_cell_length_b     8.49678
_cell_length_c     12.70429
_cell_angle_alpha  53.11208
_cell_angle_beta   53.11208
_cell_angle_gamma  25.87228
_cell_volume       315.31717
_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 0.70810 0.70810 0.44840 1.00000
  V2 V 0.29190 0.29190 0.55160 1.00000
  V3 V 0.44222 0.44222 0.66797 1.00000
  V4 V 0.55778 0.55778 0.33203 1.00000
  V5 V 0.94229 0.94229 0.27878 1.00000
  V6 V 0.05771 0.05771 0.72122 1.00000
  H1 H 0.33537 0.33537 0.15673 1.00000
  H2 H 0.66463 0.66463 0.84327 1.00000
  H3 H 0.60176 0.16552 0.01131 1.00000
  H4 H 0.83448 0.39824 0.98869 1.00000
  H5 H 0.39824 0.83448 0.98869 1.00000
  H6 H 0.16552 0.60176 0.01131 1.00000
  H7 H 0.26945 0.26945 0.09674 1.00000
  H8 H 0.73055 0.73055 0.90326 1.00000
  N1 N 0.34156 0.34156 0.07121 1.00000
  N2 N 0.65844 0.65844 0.92879 1.00000
  O1 O 0.81643 0.81643 0.28372 1.00000
  O2 O 0.18357 0.18357 0.71628 1.00000
  O3 O 0.56887 0.56887 0.66632 1.00000
  O4 O 0.43113 0.43113 0.33368 1.00000
  O5 O 0.80149 0.80149 0.50200 1.00000
  O6 O 0.19851 0.19851 0.49800 1.00000
  O7 O 0.60227 0.60227 0.42712 1.00000
  O8 O 0.39773 0.39773 0.57288 1.00000
  O9 O 0.02443 0.02443 0.34374 1.00000
  O10 O 0.97557 0.97557 0.65626 1.00000
  O11 O 0.33792 0.33792 0.82389 1.00000
  O12 O 0.66208 0.66208 0.17611 1.00000
  O13 O 0.02913 0.02913 0.11140 1.00000
  O14 O 0.97087 0.97087 0.88860 1.00000
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