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HEAS Data Platform · Materials Science Database

V2NiO7

Alexandria ALEX

Alex-ID: agm005243786 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2NiO7
Alex-ID
agm005243786
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.20
ų
Cell a
5.9465
Å
Cell b
6.7799
Å
Cell c
7.7698
Å
α angle
82.12
°
β angle
83.22
°
γ angle
77.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2NiO7
V
4.00 · 20.0%
Ni
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
-1.6596
eV/atom
Corrected total energy
-150.6500
eV
Raw total energy
-129.7619
eV

Electronic Structure

Indirect band gap
0.5413
eV
Direct band gap
0.5547
eV
DOS at Fermi level
-0.4777
Total magnetisation
8.0727
μB

Additional Information

Prototype ID

AB2C7_191_spg2

Decomposition

V2O5 V2NiO6 NiO8

Computed at

2023-05-08 15:44:29.314999

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: agm005243786).

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 agm005243786
data_agm005243786
_cell_length_a     5.94653
_cell_length_b     6.77985
_cell_length_c     7.76977
_cell_angle_alpha  82.11591
_cell_angle_beta   83.22040
_cell_angle_gamma  77.08952
_cell_volume       301.20390
_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 0.61487 0.85073 0.23499 1.00000
  V2 V 0.38513 0.14927 0.76501 1.00000
  V3 V 0.80061 0.32411 0.90881 1.00000
  V4 V 0.19939 0.67589 0.09119 1.00000
  Ni1 Ni 0.58151 0.36074 0.34826 1.00000
  Ni2 Ni 0.41849 0.63926 0.65174 1.00000
  O1 O 0.84473 0.26451 0.46911 1.00000
  O2 O 0.15527 0.73549 0.53089 1.00000
  O3 O 0.74861 0.40904 0.10686 1.00000
  O4 O 0.25139 0.59096 0.89314 1.00000
  O5 O 0.55909 0.07268 0.31554 1.00000
  O6 O 0.44091 0.92732 0.68446 1.00000
  O7 O 0.72585 0.51846 0.75035 1.00000
  O8 O 0.27415 0.48154 0.24965 1.00000
  O9 O 0.38807 0.84718 0.09860 1.00000
  O10 O 0.61193 0.15282 0.90140 1.00000
  O11 O 0.09890 0.19245 0.87218 1.00000
  O12 O 0.90110 0.80755 0.12782 1.00000
  O13 O 0.59091 0.65703 0.40238 1.00000
  O14 O 0.40909 0.34297 0.59762 1.00000
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