Navigation

HEAS Data Platform · Materials Science Database

V3Zn2CoO8

Alexandria ALEX

Alex-ID: agm040270182 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V3Zn2CoO8
Alex-ID
agm040270182
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.43
ų
Cell a
6.0190
Å
Cell b
6.0190
Å
Cell c
6.0264
Å
α angle
60.27
°
β angle
119.73
°
γ angle
119.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Zn2CoO8
V
3.00 · 21.4%
Zn
2.00 · 14.3%
Co
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1564
eV/atom
Corrected total energy
-106.8911
eV
Raw total energy
-94.3528
eV

Electronic Structure

Indirect band gap
0.9565
eV
Direct band gap
1.0284
eV
DOS at Fermi level
-0.0153
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

V3Zn2CoO8

Computed at

2025-01-01 01:31:18

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: agm040270182).

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 agm040270182
data_agm040270182
_cell_length_a     6.01905
_cell_length_b     6.01905
_cell_length_c     6.02640
_cell_angle_alpha  60.27232
_cell_angle_beta   119.72768
_cell_angle_gamma  119.64900
_cell_volume       155.42546
_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 0.00000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.87327 0.12673 0.61380 1.00000
  Zn2 Zn 0.12673 0.87327 0.38620 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  O1 O 0.26422 0.73578 0.25223 1.00000
  O2 O 0.73578 0.26422 0.74777 1.00000
  O3 O 0.72007 0.73865 0.25897 1.00000
  O4 O 0.26135 0.27993 0.25897 1.00000
  O5 O 0.25878 0.74122 0.78791 1.00000
  O6 O 0.27993 0.26135 0.74103 1.00000
  O7 O 0.73865 0.72007 0.74103 1.00000
  O8 O 0.74122 0.25878 0.21209 1.00000
Get direct link