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MgCr3

Alexandria ALEX

Alex-ID: agm005488989 · Space group: I4/mmm (#139)

Basic Information

Formula
MgCr3
Alex-ID
agm005488989
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.67
ų
Cell a
8.4223
Å
Cell b
8.4223
Å
Cell c
8.4223
Å
α angle
155.11
°
β angle
155.11
°
γ angle
35.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr3
Mg
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6285
eV/atom
Formation energy
0.6285
eV/atom
Corrected total energy
-55.9014
eV
Raw total energy
-55.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
8.0555
Total magnetisation
1.0851
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Cr Mg

Computed at

2023-03-19 02:25:32.607340

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: agm005488989).

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 agm005488989
data_agm005488989
_cell_length_a     8.42230
_cell_length_b     8.42230
_cell_length_c     8.42230
_cell_angle_alpha  155.11434
_cell_angle_beta   155.11434
_cell_angle_gamma  35.48192
_cell_volume       105.66886
_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 0.62455 0.62455 0.00000 1.00000
  Mg2 Mg 0.37545 0.37545 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.75000 0.25000 0.50000 1.00000
  Cr4 Cr 0.25000 0.75000 0.50000 1.00000
  Cr5 Cr 0.87073 0.87073 0.00000 1.00000
  Cr6 Cr 0.12927 0.12927 0.00000 1.00000
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