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VCrO3

Alexandria ALEX

Alex-ID: agm005225094 · Space group: P1 (#1)

Basic Information

Formula
VCrO3
Alex-ID
agm005225094
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.81
ų
Cell a
5.0779
Å
Cell b
5.3838
Å
Cell c
8.9252
Å
α angle
82.23
°
β angle
103.06
°
γ angle
115.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrO3
V
4.00 · 20.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-2.3071
eV/atom
Corrected total energy
-180.6086
eV
Raw total energy
-157.4011
eV

Electronic Structure

Indirect band gap
1.1876
eV
Direct band gap
1.3285
eV
DOS at Fermi level
-0.0008
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC3_9700_spg1

Decomposition

VCrO3

Computed at

2023-05-08 14:48:26.930025

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: agm005225094).

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 agm005225094
data_agm005225094
_cell_length_a     5.07794
_cell_length_b     5.38377
_cell_length_c     8.92520
_cell_angle_alpha  82.23369
_cell_angle_beta   103.06348
_cell_angle_gamma  115.79576
_cell_volume       213.81314
_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 0.23389 0.26460 0.07778 1.00000
  V2 V 0.02496 0.35981 0.67602 1.00000
  V3 V 0.98095 0.63727 0.32750 1.00000
  V4 V 0.26882 0.22775 0.42586 1.00000
  Cr1 Cr 0.73337 0.75253 0.57989 1.00000
  Cr2 Cr 0.51667 0.84950 0.17498 1.00000
  Cr3 Cr 0.48670 0.14401 0.82919 1.00000
  Cr4 Cr 0.77142 0.74507 0.92252 1.00000
  O1 O 0.70812 0.98386 0.73313 1.00000
  O2 O 0.19856 0.47854 0.23703 1.00000
  O3 O 0.82437 0.92329 0.36885 1.00000
  O4 O 0.67420 0.57746 0.13159 1.00000
  O5 O 0.21426 0.91612 0.98122 1.00000
  O6 O 0.72678 0.42527 0.48196 1.00000
  O7 O 0.28943 0.57005 0.52370 1.00000
  O8 O 0.77828 0.07749 0.01987 1.00000
  O9 O 0.33617 0.42476 0.87302 1.00000
  O10 O 0.17474 0.06486 0.63320 1.00000
  O11 O 0.80160 0.51290 0.76960 1.00000
  O12 O 0.30352 0.01750 0.26690 1.00000
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