Navigation

HEAS Data Platform · Materials Science Database

Zr3V3O

Alexandria ALEX

Alex-ID: agm005253387 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Zr3V3O
Alex-ID
agm005253387
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
481.97
ų
Cell a
8.8006
Å
Cell b
8.8006
Å
Cell c
8.8006
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3V3O
Zr
12.00 · 42.9%
V
12.00 · 42.9%
O
4.00 · 14.3%

Energy & Stability

Energy above hull
0.5781
eV/atom
Formation energy
-0.3057
eV/atom
Corrected total energy
-240.3935
eV
Raw total energy
-217.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3863
Total magnetisation
9.0967
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Zr3O V

Computed at

2023-05-12 05:51:11.575731

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: agm005253387).

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 agm005253387
data_agm005253387
_cell_length_a     8.80058
_cell_length_b     8.80058
_cell_length_c     8.80058
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       481.96877
_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
  Zr1 Zr 0.06379 0.43621 0.43621 1.00000
  Zr2 Zr 0.81379 0.18621 0.81379 1.00000
  Zr3 Zr 0.18621 0.81379 0.18621 1.00000
  Zr4 Zr 0.81379 0.18621 0.18621 1.00000
  Zr5 Zr 0.18621 0.18621 0.81379 1.00000
  Zr6 Zr 0.81379 0.81379 0.18621 1.00000
  Zr7 Zr 0.06379 0.06379 0.43621 1.00000
  Zr8 Zr 0.43621 0.06379 0.43621 1.00000
  Zr9 Zr 0.06379 0.43621 0.06379 1.00000
  Zr10 Zr 0.43621 0.43621 0.06379 1.00000
  Zr11 Zr 0.18621 0.81379 0.81379 1.00000
  Zr12 Zr 0.43621 0.06379 0.06379 1.00000
  V1 V 0.62500 0.62500 0.12500 1.00000
  V2 V 0.12500 0.62500 0.62500 1.00000
  V3 V 0.62500 0.12500 0.62500 1.00000
  V4 V 0.62500 0.62500 0.62500 1.00000
  V5 V 0.41723 0.41723 0.74832 1.00000
  V6 V 0.50168 0.83277 0.83277 1.00000
  V7 V 0.83277 0.50168 0.83277 1.00000
  V8 V 0.83277 0.83277 0.83277 1.00000
  V9 V 0.41723 0.74832 0.41723 1.00000
  V10 V 0.41723 0.41723 0.41723 1.00000
  V11 V 0.74832 0.41723 0.41723 1.00000
  V12 V 0.83277 0.83277 0.50168 1.00000
  O1 O 0.12500 0.12500 0.62500 1.00000
  O2 O 0.62500 0.12500 0.12500 1.00000
  O3 O 0.12500 0.62500 0.12500 1.00000
  O4 O 0.12500 0.12500 0.12500 1.00000
Get direct link