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VCrO3

Alexandria ALEX

Alex-ID: agm005242045 · Space group: P1 (#1)

Basic Information

Formula
VCrO3
Alex-ID
agm005242045
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.57
ų
Cell a
5.1157
Å
Cell b
5.4996
Å
Cell c
7.5221
Å
α angle
84.28
°
β angle
90.02
°
γ angle
89.92
°

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
0.0059
eV/atom
Formation energy
-2.4154
eV/atom
Corrected total energy
-182.7745
eV
Raw total energy
-159.5670
eV

Electronic Structure

Indirect band gap
1.3028
eV
Direct band gap
1.4197
eV
DOS at Fermi level
-0.0009
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC3_142_spg1

Decomposition

VCrO3

Computed at

2023-05-08 09:18:23.175257

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: agm005242045).

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 agm005242045
data_agm005242045
_cell_length_a     5.11575
_cell_length_b     5.49955
_cell_length_c     7.52209
_cell_angle_alpha  84.27868
_cell_angle_beta   90.01696
_cell_angle_gamma  89.92128
_cell_volume       210.57447
_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 0.50046 0.20252 0.85056 1.00000
  V2 V 0.99955 0.70342 0.85072 1.00000
  V3 V 0.50104 0.79652 0.64711 1.00000
  V4 V 0.99971 0.29866 0.15001 1.00000
  Cr1 Cr 0.00020 0.30157 0.64957 1.00000
  Cr2 Cr 0.50060 0.19963 0.35066 1.00000
  Cr3 Cr 0.99958 0.69762 0.34915 1.00000
  Cr4 Cr 0.49949 0.80281 0.15243 1.00000
  O1 O 0.30175 0.49771 0.74892 1.00000
  O2 O 0.85102 0.34711 0.90030 1.00000
  O3 O 0.65292 0.15119 0.59780 1.00000
  O4 O 0.19617 0.99973 0.74906 1.00000
  O5 O 0.15170 0.34964 0.40177 1.00000
  O6 O 0.64889 0.84768 0.90257 1.00000
  O7 O 0.84864 0.64888 0.59653 1.00000
  O8 O 0.35106 0.15184 0.10086 1.00000
  O9 O 0.34679 0.84999 0.40015 1.00000
  O10 O 0.15212 0.65422 0.10017 1.00000
  O11 O 0.69691 0.50099 0.25058 1.00000
  O12 O 0.80138 0.99829 0.25108 1.00000
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