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Mn2AlGaCo4

Alexandria ALEX

Alex-ID: agm048728537 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn2AlGaCo4
Alex-ID
agm048728537
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.85
ų
Cell a
6.9897
Å
Cell b
6.9897
Å
Cell c
6.9897
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlGaCo4
Mn
2.00 · 25.0%
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-55.8481
eV
Raw total energy
-55.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
4.7162
Total magnetisation
8.0761
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

MnAlCo2 MnGaCo2

Computed at

2024-09-25 12:17:55.534475

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: agm048728537).

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 agm048728537
data_agm048728537
_cell_length_a     6.98969
_cell_length_b     6.98969
_cell_length_c     6.98969
_cell_angle_alpha  33.53971
_cell_angle_beta   33.53971
_cell_angle_gamma  33.53971
_cell_volume       92.85207
_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
  Mn1 Mn 0.74960 0.74960 0.74960 1.00000
  Mn2 Mn 0.25040 0.25040 0.25040 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.37471 0.37471 0.37471 1.00000
  Co2 Co 0.87555 0.87555 0.87555 1.00000
  Co3 Co 0.12445 0.12445 0.12445 1.00000
  Co4 Co 0.62529 0.62529 0.62529 1.00000
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