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MgCr2O4

Alexandria ALEX

Alex-ID: agm005278871 · Space group: Cmcm (#63)

Basic Information

Formula
MgCr2O4
Alex-ID
agm005278871
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.76
ų
Cell a
5.0511
Å
Cell b
5.0511
Å
Cell c
9.8210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.37
°

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
0.1216
eV/atom
Formation energy
-2.4953
eV/atom
Corrected total energy
-116.2826
eV
Raw total energy
-102.6123
eV

Electronic Structure

Indirect band gap
2.0782
eV
Direct band gap
2.1598
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

MgCr2O4

Computed at

2022-12-12 10:26:53.322895

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: agm005278871).

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 agm005278871
data_agm005278871
_cell_length_a     5.05107
_cell_length_b     5.05107
_cell_length_c     9.82097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.37299
_cell_volume       138.75919
_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 0.61021 0.38979 0.75000 1.00000
  Mg2 Mg 0.38979 0.61021 0.25000 1.00000
  Cr1 Cr 0.13312 0.86688 0.07188 1.00000
  Cr2 Cr 0.86688 0.13312 0.92812 1.00000
  Cr3 Cr 0.13312 0.86688 0.42812 1.00000
  Cr4 Cr 0.86688 0.13312 0.57188 1.00000
  O1 O 0.77029 0.22971 0.38621 1.00000
  O2 O 0.22971 0.77029 0.61379 1.00000
  O3 O 0.22971 0.77029 0.88621 1.00000
  O4 O 0.77029 0.22971 0.11379 1.00000
  O5 O 0.03631 0.96369 0.25000 1.00000
  O6 O 0.96369 0.03631 0.75000 1.00000
  O7 O 0.50000 0.50000 0.00000 1.00000
  O8 O 0.50000 0.50000 0.50000 1.00000
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