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HEAS Data Platform · Materials Science Database

LaMgVCrO6

Alexandria ALEX

Alex-ID: agm005235873 · Space group: Pc (#7)

Basic Information

Formula
LaMgVCrO6
Alex-ID
agm005235873
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
225.84
ų
Cell a
5.4803
Å
Cell b
5.3263
Å
Cell c
9.3671
Å
α angle
55.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgVCrO6
La
2.00 · 10.0%
Mg
2.00 · 10.0%
V
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-2.8905
eV/atom
Corrected total energy
-167.8372
eV
Raw total energy
-152.0197
eV

Electronic Structure

Indirect band gap
1.3341
eV
Direct band gap
1.4939
eV
DOS at Fermi level
-0.0002
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

LaVO3 MgCr2O4 LaVO4 MgO

Computed at

2023-05-08 12:15:41.596585

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: agm005235873).

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 agm005235873
data_agm005235873
_cell_length_a     5.48027
_cell_length_b     5.32629
_cell_length_c     9.36705
_cell_angle_alpha  55.68789
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.83878
_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 0.78935 0.25926 0.74709 1.00000
  La2 La 0.21065 0.25926 0.24709 1.00000
  Mg1 Mg 0.30073 0.75011 0.73530 1.00000
  Mg2 Mg 0.69927 0.75011 0.23530 1.00000
  V1 V 0.74860 0.49836 0.99944 1.00000
  V2 V 0.25140 0.49836 0.49944 1.00000
  Cr1 Cr 0.74624 0.00014 0.49831 1.00000
  Cr2 Cr 0.25376 0.00014 0.99831 1.00000
  O1 O 0.30283 0.82430 0.25421 1.00000
  O2 O 0.54644 0.25721 0.96351 1.00000
  O3 O 0.51816 0.66044 0.56326 1.00000
  O4 O 0.06061 0.37837 0.93688 1.00000
  O5 O 0.05531 0.74740 0.55243 1.00000
  O6 O 0.77690 0.12441 0.24957 1.00000
  O7 O 0.69717 0.82430 0.75421 1.00000
  O8 O 0.45356 0.25721 0.46351 1.00000
  O9 O 0.48184 0.66044 0.06326 1.00000
  O10 O 0.93939 0.37837 0.43688 1.00000
  O11 O 0.94469 0.74740 0.05243 1.00000
  O12 O 0.22310 0.12441 0.74957 1.00000
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