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NbVCoO6

Alexandria ALEX

Alex-ID: agm005102147 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NbVCoO6
Alex-ID
agm005102147
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
189.56
ų
Cell a
4.6023
Å
Cell b
4.6023
Å
Cell c
8.9495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbVCoO6
Nb
2.00 · 11.1%
V
2.00 · 11.1%
Co
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-2.3142
eV/atom
Corrected total energy
-153.7776
eV
Raw total energy
-138.2382
eV

Electronic Structure

Indirect band gap
1.2260
eV
Direct band gap
1.2260
eV
DOS at Fermi level
-0.0047
Total magnetisation
1.9628
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

V2Co2O7 Nb2CoO6 NbVO5

Computed at

2022-08-09 22:56:34.998616

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: agm005102147).

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 agm005102147
data_agm005102147
_cell_length_a     4.60228
_cell_length_b     4.60228
_cell_length_c     8.94955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.56038
_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
  Nb1 Nb 0.50000 0.50000 0.83791 1.00000
  Nb2 Nb 0.00000 0.00000 0.33791 1.00000
  V1 V 0.50000 0.50000 0.16985 1.00000
  V2 V 0.00000 0.00000 0.66985 1.00000
  Co1 Co 0.50000 0.50000 0.50052 1.00000
  Co2 Co 0.00000 0.00000 0.00052 1.00000
  O1 O 0.20458 0.79542 0.49816 1.00000
  O2 O 0.79542 0.20458 0.49816 1.00000
  O3 O 0.29542 0.29542 0.99816 1.00000
  O4 O 0.70458 0.70458 0.99816 1.00000
  O5 O 0.20151 0.79849 0.16239 1.00000
  O6 O 0.79849 0.20151 0.16239 1.00000
  O7 O 0.29849 0.29849 0.66239 1.00000
  O8 O 0.70151 0.70151 0.66239 1.00000
  O9 O 0.81208 0.18792 0.83531 1.00000
  O10 O 0.18792 0.81208 0.83531 1.00000
  O11 O 0.68792 0.68792 0.33531 1.00000
  O12 O 0.31208 0.31208 0.33531 1.00000
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