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Mn5GaFe6

Alexandria ALEX

Alex-ID: agm006136140 · Space group: Cmmm (#65)

Basic Information

Formula
Mn5GaFe6
Alex-ID
agm006136140
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
136.71
ų
Cell a
9.0115
Å
Cell b
3.9614
Å
Cell c
4.7014
Å
α angle
65.08
°
β angle
79.33
°
γ angle
63.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5GaFe6
Mn
5.00 · 41.7%
Fe
6.00 · 50.0%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
0.0606
eV/atom
Corrected total energy
-98.9262
eV
Raw total energy
-98.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.4381
Total magnetisation
16.3519
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

GaFe3 Mn Fe

Computed at

2023-09-01 09:50:31.462189

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: agm006136140).

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 agm006136140
data_agm006136140
_cell_length_a     9.01151
_cell_length_b     3.96140
_cell_length_c     4.70142
_cell_angle_alpha  65.08345
_cell_angle_beta   79.32656
_cell_angle_gamma  63.92036
_cell_volume       136.71326
_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 0.50000 0.16798 0.66404 1.00000
  Mn2 Mn 0.00000 0.68178 0.63644 1.00000
  Mn3 Mn 1.00000 0.31822 0.36356 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Mn5 Mn 0.50000 0.83202 0.33596 1.00000
  Fe1 Fe 0.75375 0.74608 0.00000 1.00000
  Fe2 Fe 0.74385 0.08618 0.33970 1.00000
  Fe3 Fe 0.25615 0.57412 0.33970 1.00000
  Fe4 Fe 0.25615 0.91382 0.66030 1.00000
  Fe5 Fe 0.74385 0.42588 0.66030 1.00000
  Fe6 Fe 0.24625 0.25392 1.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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