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VCrO3

Alexandria ALEX

Alex-ID: agm005288919 · Space group: P1 (#1)

Basic Information

Formula
VCrO3
Alex-ID
agm005288919
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
212.92
ų
Cell a
5.0674
Å
Cell b
5.3684
Å
Cell c
8.9473
Å
α angle
82.25
°
β angle
102.82
°
γ angle
116.11
°

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
0.1627
eV/atom
Formation energy
-2.2586
eV/atom
Corrected total energy
-179.6386
eV
Raw total energy
-156.4312
eV

Electronic Structure

Indirect band gap
1.2301
eV
Direct band gap
1.2761
eV
DOS at Fermi level
-0.0022
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABC3_9700_spg1

Decomposition

VCrO3

Computed at

2023-05-08 14:35:17.600731

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: agm005288919).

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 agm005288919
data_agm005288919
_cell_length_a     5.06737
_cell_length_b     5.36836
_cell_length_c     8.94726
_cell_angle_alpha  82.24937
_cell_angle_beta   102.81861
_cell_angle_gamma  116.10980
_cell_volume       212.91884
_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 0.26953 0.60984 0.42154 1.00000
  V2 V 0.77501 0.11211 0.92645 1.00000
  V3 V 0.48432 0.51926 0.82629 1.00000
  V4 V 0.72582 0.38108 0.57580 1.00000
  Cr1 Cr 0.98134 0.00258 0.32881 1.00000
  Cr2 Cr 0.01984 0.99180 0.67251 1.00000
  Cr3 Cr 0.51555 0.49015 0.17024 1.00000
  Cr4 Cr 0.23244 0.90344 0.07559 1.00000
  O1 O 0.52921 0.82497 0.26889 1.00000
  O2 O 0.02686 0.32014 0.76977 1.00000
  O3 O 0.58243 0.68410 0.62128 1.00000
  O4 O 0.93188 0.82180 0.88445 1.00000
  O5 O 0.54837 0.26628 0.01547 1.00000
  O6 O 0.04562 0.76025 0.51932 1.00000
  O7 O 0.95345 0.23135 0.48124 1.00000
  O8 O 0.45010 0.73360 0.98382 1.00000
  O9 O 0.08041 0.18167 0.12151 1.00000
  O10 O 0.41908 0.31582 0.38024 1.00000
  O11 O 0.96341 0.67482 0.22702 1.00000
  O12 O 0.46535 0.17494 0.72976 1.00000
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