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Mg2CrO3

Alexandria ALEX

Alex-ID: agm005755366 · Space group: C2/m (#12)

Basic Information

Formula
Mg2CrO3
Alex-ID
agm005755366
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.38
ų
Cell a
5.2473
Å
Cell b
5.2473
Å
Cell c
5.5371
Å
α angle
102.65
°
β angle
102.65
°
γ angle
116.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CrO3
Mg
4.00 · 33.3%
Cr
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-2.6273
eV/atom
Corrected total energy
-86.9016
eV
Raw total energy
-78.6619
eV

Electronic Structure

Indirect band gap
1.8325
eV
Direct band gap
2.0174
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

MgCr2O4 Cr MgO

Computed at

2023-08-24 01:39:59.831722

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: agm005755366).

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 agm005755366
data_agm005755366
_cell_length_a     5.24726
_cell_length_b     5.24726
_cell_length_c     5.53708
_cell_angle_alpha  102.65202
_cell_angle_beta   102.65201
_cell_angle_gamma  116.96500
_cell_volume       123.37962
_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
  Mg1 Mg 0.83334 0.16666 0.50000 1.00000
  Mg2 Mg 0.33333 0.66667 0.00000 1.00000
  Mg3 Mg 0.16530 0.83470 0.50000 1.00000
  Mg4 Mg 0.50138 0.49862 0.50000 1.00000
  Cr1 Cr 0.00288 0.99712 1.00000 1.00000
  Cr2 Cr 0.66379 0.33621 0.00000 1.00000
  O1 O 0.59301 0.92634 0.75021 1.00000
  O2 O 0.07366 0.40699 0.24979 1.00000
  O3 O 0.94185 0.60316 0.73223 1.00000
  O4 O 0.26983 0.27517 0.73223 1.00000
  O5 O 0.39684 0.05815 0.26777 1.00000
  O6 O 0.72482 0.73017 0.26777 1.00000
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