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HEAS Data Platform · Materials Science Database

LaVCrO6

Alexandria ALEX

Alex-ID: agm005286252 · Space group: C2 (#5)

Basic Information

Formula
LaVCrO6
Alex-ID
agm005286252
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
111.23
ų
Cell a
5.2917
Å
Cell b
5.3550
Å
Cell c
5.4183
Å
α angle
119.10
°
β angle
118.73
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaVCrO6
La
1.00 · 11.1%
V
1.00 · 11.1%
Cr
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
-2.6061
eV/atom
Corrected total energy
-76.8739
eV
Raw total energy
-68.9652
eV

Electronic Structure

Indirect band gap
0.5014
eV
Direct band gap
0.7213
eV
DOS at Fermi level
-0.1162
Total magnetisation
1.9926
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

LaVO4 CrO2

Computed at

2023-04-21 04:45:26.888642

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: agm005286252).

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 agm005286252
data_agm005286252
_cell_length_a     5.29168
_cell_length_b     5.35498
_cell_length_c     5.41828
_cell_angle_alpha  119.09793
_cell_angle_beta   118.73026
_cell_angle_gamma  90.89846
_cell_volume       111.23462
_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
  La1 La 0.26720 0.76731 0.02538 1.00000
  V1 V 0.02895 0.02931 0.54924 1.00000
  Cr1 Cr 0.52210 0.52202 0.53518 1.00000
  O1 O 0.21590 0.73287 0.51402 1.00000
  O2 O 0.28531 0.20797 0.48804 1.00000
  O3 O 0.71211 0.78941 0.48860 1.00000
  O4 O 0.74999 0.74830 0.98934 1.00000
  O5 O 0.25444 0.25614 0.00109 1.00000
  O6 O 0.80539 0.28850 0.51075 1.00000
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