Navigation

HEAS Data Platform · Materials Science Database

V3CrO8

Alexandria ALEX

Alex-ID: agm005228229 · Space group: C2/m (#12)

Basic Information

Formula
V3CrO8
Alex-ID
agm005228229
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.66
ų
Cell a
5.5156
Å
Cell b
5.5116
Å
Cell c
6.1098
Å
α angle
56.71
°
β angle
56.22
°
γ angle
68.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CrO8
V
3.00 · 25.0%
Cr
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-2.3443
eV/atom
Corrected total energy
-104.7770
eV
Raw total energy
-92.0997
eV

Electronic Structure

Indirect band gap
0.4274
eV
Direct band gap
0.6550
eV
DOS at Fermi level
0.0433
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C8_189_spg139

Decomposition

V4Cr2O13 Cr2O3 VO2

Computed at

2024-10-09 11:59:03

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: agm005228229).

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 agm005228229
data_agm005228229
_cell_length_a     5.51558
_cell_length_b     5.51164
_cell_length_c     6.10981
_cell_angle_alpha  56.70603
_cell_angle_beta   56.21916
_cell_angle_gamma  68.97785
_cell_volume       128.65727
_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 0.99952 0.91895 0.82775 1.00000
  V2 V 0.08382 0.99772 0.24649 1.00000
  V3 V 0.54179 0.45843 0.53713 1.00000
  Cr1 Cr 0.54155 0.45821 0.03735 1.00000
  O1 O 0.84238 0.76242 0.21039 1.00000
  O2 O 0.24034 0.15392 0.31678 1.00000
  O3 O 0.84273 0.76256 0.75800 1.00000
  O4 O 0.24120 0.15447 0.86397 1.00000
  O5 O 0.31152 0.65070 0.30252 1.00000
  O6 O 0.73157 0.23619 0.30312 1.00000
  O7 O 0.77184 0.26598 0.77196 1.00000
  O8 O 0.35173 0.68045 0.77138 1.00000
Get direct link