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MgCr2O5

Alexandria ALEX

Alex-ID: agm005236923 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
MgCr2O5
Alex-ID
agm005236923
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
194.19
ų
Cell a
3.3917
Å
Cell b
4.8870
Å
Cell c
11.7156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2O5
Mg
2.00 · 12.5%
Cr
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
-2.1048
eV/atom
Corrected total energy
-124.9418
eV
Raw total energy
-109.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
3.1506
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C5_18_spg59

Decomposition

CrO2 MgCrO4 MgCr2O4

Computed at

2023-05-07 09:36:40.987021

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: agm005236923).

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 agm005236923
data_agm005236923
_cell_length_a     3.39173
_cell_length_b     4.88700
_cell_length_c     11.71561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.19088
_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 0.50000 0.10551 0.00000 1.00000
  Mg2 Mg 0.00000 0.89449 0.50000 1.00000
  Cr1 Cr 0.00000 0.55871 0.85263 1.00000
  Cr2 Cr 0.50000 0.44129 0.64737 1.00000
  Cr3 Cr 0.50000 0.44129 0.35263 1.00000
  Cr4 Cr 0.00000 0.55871 0.14737 1.00000
  O1 O 0.50000 0.61618 0.50000 1.00000
  O2 O 0.00000 0.38382 0.00000 1.00000
  O3 O 0.50000 0.40683 0.82073 1.00000
  O4 O 0.00000 0.59317 0.67927 1.00000
  O5 O 0.50000 0.40683 0.17927 1.00000
  O6 O 0.00000 0.59317 0.32073 1.00000
  O7 O 0.00000 0.89809 0.10232 1.00000
  O8 O 0.50000 0.10191 0.39768 1.00000
  O9 O 0.50000 0.10191 0.60232 1.00000
  O10 O 0.00000 0.89809 0.89768 1.00000
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