Navigation

HEAS Data Platform · Materials Science Database

CaV4(NiO6)2

Alexandria ALEX

Alex-ID: agm005248779 · Space group: C2 (#5)

Basic Information

Formula
CaV4(NiO6)2
Alex-ID
agm005248779
Elements
4
Sites
19
Space group
C2 (#5)
Crystal system
monoclinic
Volume
283.49
ų
Cell a
7.2723
Å
Cell b
7.2723
Å
Cell c
5.5818
Å
α angle
80.00
°
β angle
80.00
°
γ angle
80.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV4(NiO6)2
Ca
1.00 · 5.3%
V
4.00 · 21.1%
Ni
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-2.1395
eV/atom
Corrected total energy
-150.1925
eV
Raw total energy
-130.7090
eV

Electronic Structure

Indirect band gap
2.0545
eV
Direct band gap
2.1048
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C4D12_103_spg5

Decomposition

V2Ni3O8 VO2 Ca2V2O7 Ni

Computed at

2023-05-07 23:04:09.849160

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: agm005248779).

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 agm005248779
data_agm005248779
_cell_length_a     7.27227
_cell_length_b     7.27227
_cell_length_c     5.58178
_cell_angle_alpha  80.00438
_cell_angle_beta   80.00438
_cell_angle_gamma  80.45829
_cell_volume       283.49031
_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
  Ca1 Ca 0.45402 0.54598 0.00000 1.00000
  V1 V 0.81395 0.64918 0.40397 1.00000
  V2 V 0.62609 0.88424 0.86914 1.00000
  V3 V 0.35082 0.18605 0.59603 1.00000
  V4 V 0.11576 0.37391 0.13086 1.00000
  Ni1 Ni 0.92671 0.07329 0.50000 1.00000
  Ni2 Ni 0.08459 0.91541 0.00000 1.00000
  O1 O 0.95608 0.82348 0.36601 1.00000
  O2 O 0.93020 0.41679 0.43790 1.00000
  O3 O 0.83705 0.98147 0.85857 1.00000
  O4 O 0.68106 0.67586 0.16537 1.00000
  O5 O 0.58321 0.06980 0.56210 1.00000
  O6 O 0.66138 0.67209 0.68457 1.00000
  O7 O 0.32414 0.31894 0.83463 1.00000
  O8 O 0.38560 0.88433 0.99337 1.00000
  O9 O 0.32791 0.33862 0.31543 1.00000
  O10 O 0.17652 0.04392 0.63399 1.00000
  O11 O 0.11567 0.61440 0.00663 1.00000
  O12 O 0.01853 0.16295 0.14143 1.00000
Get direct link