Navigation

HEAS Data Platform · Materials Science Database

MgCr2O

Alexandria ALEX

Alex-ID: agm002873409 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgCr2O
Alex-ID
agm002873409
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
179.35
ų
Cell a
6.1113
Å
Cell b
6.1113
Å
Cell c
6.4601
Å
α angle
61.77
°
β angle
61.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2O
Cr
4.00 · 50.0%
Mg
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0516
eV/atom
Formation energy
-0.4778
eV/atom
Corrected total energy
-55.4216
eV
Raw total energy
-45.9650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
2.7386
Total magnetisation
16.3264
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cr MgO

Computed at

2017-01-17 01:09:15

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: agm002873409).

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 agm002873409
data_agm002873409
_cell_length_a     6.11131
_cell_length_b     6.11131
_cell_length_c     6.46013
_cell_angle_alpha  61.77062
_cell_angle_beta   61.77062
_cell_angle_gamma  90.00000
_cell_volume       179.34566
_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
  Cr1 Cr 0.37571 0.12500 0.25000 1.00000
  Cr2 Cr 0.37429 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.62429 0.75000 1.00000
  Cr4 Cr 0.87500 0.62571 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
Get direct link