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V3Cu2NiO8

Alexandria ALEX

Alex-ID: agm071364526 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
V3Cu2NiO8
Alex-ID
agm071364526
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
605.70
ų
Cell a
8.4610
Å
Cell b
8.4610
Å
Cell c
8.4610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cu2NiO8
V
12.00 · 21.4%
Cu
8.00 · 14.3%
Ni
4.00 · 7.1%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.8159
eV/atom
Corrected total energy
-426.1922
eV
Raw total energy
-374.8789
eV

Electronic Structure

Indirect band gap
0.0847
eV
Direct band gap
0.0847
eV
DOS at Fermi level
5.1575
Total magnetisation
19.9244
μB

Additional Information

Prototype ID

AB2C3D8_2_spg212

Decomposition

VO2 CuO V2Ni3O8 Cu

Computed at

2024-09-10 10:44:19.373537

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: agm071364526).

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 agm071364526
data_agm071364526
_cell_length_a     8.46097
_cell_length_b     8.46097
_cell_length_c     8.46097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       605.70314
_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 0.37335 0.62500 0.87665 1.00000
  V2 V 0.87500 0.12335 0.87335 1.00000
  V3 V 0.37500 0.37665 0.12665 1.00000
  V4 V 0.87335 0.87500 0.12335 1.00000
  V5 V 0.62335 0.62665 0.12500 1.00000
  V6 V 0.62665 0.12500 0.62335 1.00000
  V7 V 0.12335 0.87335 0.87500 1.00000
  V8 V 0.12665 0.37500 0.37665 1.00000
  V9 V 0.62500 0.87665 0.37335 1.00000
  V10 V 0.12500 0.62335 0.62665 1.00000
  V11 V 0.87665 0.37335 0.62500 1.00000
  V12 V 0.37665 0.12665 0.37500 1.00000
  Cu1 Cu 0.49596 0.00404 0.99596 1.00000
  Cu2 Cu 0.24596 0.75404 0.25404 1.00000
  Cu3 Cu 0.75404 0.25404 0.24596 1.00000
  Cu4 Cu 0.50404 0.50404 0.50404 1.00000
  Cu5 Cu 0.00404 0.99596 0.49596 1.00000
  Cu6 Cu 0.25404 0.24596 0.75404 1.00000
  Cu7 Cu 0.99596 0.49596 0.00404 1.00000
  Cu8 Cu 0.74596 0.74596 0.74596 1.00000
  Ni1 Ni 0.87500 0.62500 0.37500 1.00000
  Ni2 Ni 0.62500 0.37500 0.87500 1.00000
  Ni3 Ni 0.37500 0.87500 0.62500 1.00000
  Ni4 Ni 0.12500 0.12500 0.12500 1.00000
  O1 O 0.60333 0.38924 0.12119 1.00000
  O2 O 0.11076 0.87881 0.10333 1.00000
  O3 O 0.63924 0.35333 0.62881 1.00000
  O4 O 0.38924 0.12119 0.60333 1.00000
  O5 O 0.35333 0.62881 0.63924 1.00000
  O6 O 0.61076 0.62119 0.89667 1.00000
  O7 O 0.37119 0.13924 0.14667 1.00000
  O8 O 0.62119 0.89667 0.61076 1.00000
  O9 O 0.63602 0.86398 0.13602 1.00000
  O10 O 0.13924 0.14667 0.37119 1.00000
  O11 O 0.88602 0.88602 0.88602 1.00000
  O12 O 0.38602 0.61398 0.11398 1.00000
  O13 O 0.86398 0.13602 0.63602 1.00000
  O14 O 0.87881 0.10333 0.11076 1.00000
  O15 O 0.39667 0.88924 0.37881 1.00000
  O16 O 0.12119 0.60333 0.38924 1.00000
  O17 O 0.14667 0.37119 0.13924 1.00000
  O18 O 0.11398 0.38602 0.61398 1.00000
  O19 O 0.61398 0.11398 0.38602 1.00000
  O20 O 0.36076 0.85333 0.87119 1.00000
  O21 O 0.10333 0.11076 0.87881 1.00000
  O22 O 0.37881 0.39667 0.88924 1.00000
  O23 O 0.13602 0.63602 0.86398 1.00000
  O24 O 0.36398 0.36398 0.36398 1.00000
  O25 O 0.64667 0.12881 0.86076 1.00000
  O26 O 0.88924 0.37881 0.39667 1.00000
  O27 O 0.85333 0.87119 0.36076 1.00000
  O28 O 0.87119 0.36076 0.85333 1.00000
  O29 O 0.12881 0.86076 0.64667 1.00000
  O30 O 0.62881 0.63924 0.35333 1.00000
  O31 O 0.86076 0.64667 0.12881 1.00000
  O32 O 0.89667 0.61076 0.62119 1.00000
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