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MgCr4O8

Alexandria ALEX

Alex-ID: agm005288644 · Space group: Cm (#8)

Basic Information

Formula
MgCr4O8
Alex-ID
agm005288644
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.54
ų
Cell a
7.2825
Å
Cell b
7.2825
Å
Cell c
9.3721
Å
α angle
50.16
°
β angle
50.16
°
γ angle
23.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr4O8
Mg
1.00 · 7.7%
Cr
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-2.2340
eV/atom
Corrected total energy
-108.7952
eV
Raw total energy
-95.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0813
eV
DOS at Fermi level
3.4165
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB4C8_7_spg8

Decomposition

CrO2 MgCr2O4

Computed at

2023-05-06 14:18:54.558864

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: agm005288644).

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 agm005288644
data_agm005288644
_cell_length_a     7.28252
_cell_length_b     7.28252
_cell_length_c     9.37214
_cell_angle_alpha  50.16263
_cell_angle_beta   50.16263
_cell_angle_gamma  23.61392
_cell_volume       150.54300
_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 0.33357 0.33357 0.19756 1.00000
  Cr1 Cr 0.63469 0.63469 0.56352 1.00000
  Cr2 Cr 0.13986 0.13986 0.20765 1.00000
  Cr3 Cr 0.84289 0.84289 0.83516 1.00000
  Cr4 Cr 0.34828 0.34828 0.49653 1.00000
  O1 O 0.85710 0.85710 0.61734 1.00000
  O2 O 0.45683 0.45683 0.75506 1.00000
  O3 O 0.53274 0.53274 0.28472 1.00000
  O4 O 0.14174 0.14174 0.41158 1.00000
  O5 O 0.16685 0.16685 0.66110 1.00000
  O6 O 0.78519 0.78519 0.09943 1.00000
  O7 O 0.83408 0.83408 0.35089 1.00000
  O8 O 0.22159 0.22159 0.95010 1.00000
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