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MgCrO4

Alexandria ALEX

Alex-ID: agm003211522 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MgCrO4
Alex-ID
agm003211522
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.44
ų
Cell a
5.0656
Å
Cell b
5.0656
Å
Cell c
6.4800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCrO4
Mg
2.00 · 16.7%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2003
eV/atom
Corrected total energy
-88.5047
eV
Raw total energy
-78.8603
eV

Electronic Structure

Indirect band gap
2.4328
eV
Direct band gap
2.5162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_11_spg63

Decomposition

MgCrO4

Computed at

2021-12-04 10:18:49.529131

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: agm003211522).

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 agm003211522
data_agm003211522
_cell_length_a     5.06562
_cell_length_b     5.06562
_cell_length_c     6.48004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.54654
_cell_volume       152.43558
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.35689 0.64311 0.75000 1.00000
  Cr2 Cr 0.64311 0.35689 0.25000 1.00000
  O1 O 0.72390 0.78338 0.75000 1.00000
  O2 O 0.27610 0.21662 0.25000 1.00000
  O3 O 0.78338 0.72390 0.25000 1.00000
  O4 O 0.21662 0.27610 0.75000 1.00000
  O5 O 0.24425 0.75575 0.95435 1.00000
  O6 O 0.75575 0.24425 0.45435 1.00000
  O7 O 0.75575 0.24425 0.04565 1.00000
  O8 O 0.24425 0.75575 0.54565 1.00000
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