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MgCr2O4

Alexandria ALEX

Alex-ID: agm005254199 · Space group: Imma (#74)

Basic Information

Formula
MgCr2O4
Alex-ID
agm005254199
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
151.69
ų
Cell a
5.9174
Å
Cell b
5.9174
Å
Cell c
5.9174
Å
α angle
118.88
°
β angle
115.85
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2O4
Mg
2.00 · 14.3%
Cr
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-2.4136
eV/atom
Corrected total energy
-115.1382
eV
Raw total energy
-101.4679
eV

Electronic Structure

Indirect band gap
0.8469
eV
Direct band gap
1.0442
eV
DOS at Fermi level
-0.0241
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

MgCr2O4

Computed at

2022-12-12 10:33:54.697103

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: agm005254199).

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 agm005254199
data_agm005254199
_cell_length_a     5.91741
_cell_length_b     5.91741
_cell_length_c     5.91741
_cell_angle_alpha  118.87751
_cell_angle_beta   115.84930
_cell_angle_gamma  94.64925
_cell_volume       151.69215
_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 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.61910 0.86910 0.75000 1.00000
  Cr2 Cr 0.38090 0.13090 0.25000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25308 0.73546 0.98239 1.00000
  O2 O 0.77649 0.24342 0.53307 1.00000
  O3 O 0.25308 0.27069 0.51761 1.00000
  O4 O 0.21035 0.24342 0.96693 1.00000
  O5 O 0.78965 0.75658 0.03307 1.00000
  O6 O 0.22351 0.75658 0.46693 1.00000
  O7 O 0.74692 0.72931 0.48239 1.00000
  O8 O 0.74692 0.26454 0.01761 1.00000
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