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Mn2GaCo3

Alexandria ALEX

Alex-ID: agm033891748 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2GaCo3
Alex-ID
agm033891748
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
69.99
ų
Cell a
6.3502
Å
Cell b
6.3502
Å
Cell c
2.8971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2GaCo3
Mn
2.00 · 33.3%
Ga
1.00 · 16.7%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-43.4670
eV
Raw total energy
-43.4670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
3.1294
Total magnetisation
8.0738
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Mn3Co2 MnGaCo2 Co

Computed at

2025-04-15 06:50:33

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: agm033891748).

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 agm033891748
data_agm033891748
_cell_length_a     6.35025
_cell_length_b     6.35025
_cell_length_c     2.89709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19339
_cell_volume       69.99307
_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 0.16556 0.83444 0.00000 1.00000
  Mn2 Mn 0.83444 0.16556 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.66989 0.33011 0.50000 1.00000
  Co3 Co 0.33011 0.66989 0.50000 1.00000
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