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MnGa4FeCo2

Alexandria ALEX

Alex-ID: agm004801909 · Space group: R-3m (#166)

Basic Information

Formula
MnGa4FeCo2
Alex-ID
agm004801909
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.98
ų
Cell a
4.1147
Å
Cell b
4.1147
Å
Cell c
7.1565
Å
α angle
73.29
°
β angle
73.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa4FeCo2
Mn
1.00 · 12.5%
Ga
4.00 · 50.0%
Fe
1.00 · 12.5%
Co
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.1457
eV/atom
Corrected total energy
-45.1625
eV
Raw total energy
-45.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8699
Total magnetisation
2.1966
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Ga6Co5 Mn5Ga4Co7 MnGa4Fe3Co8 Ga3Fe

Computed at

2022-07-17 05:00:39.936054

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: agm004801909).

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 agm004801909
data_agm004801909
_cell_length_a     4.11474
_cell_length_b     4.11474
_cell_length_c     7.15650
_cell_angle_alpha  73.29267
_cell_angle_beta   73.29267
_cell_angle_gamma  60.00000
_cell_volume       98.98378
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.37862 0.37862 0.86413 1.00000
  Ga2 Ga 0.87152 0.87152 0.38545 1.00000
  Ga3 Ga 0.12848 0.12848 0.61455 1.00000
  Ga4 Ga 0.62138 0.62138 0.13587 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.74615 0.74615 0.76155 1.00000
  Co2 Co 0.25385 0.25385 0.23845 1.00000
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