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Mn6GaFe2

Alexandria ALEX

Alex-ID: agm005661587 · Space group: Immm (#71)

Basic Information

Formula
Mn6GaFe2
Alex-ID
agm005661587
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
107.57
ų
Cell a
4.0211
Å
Cell b
4.6595
Å
Cell c
6.5148
Å
α angle
110.95
°
β angle
108.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6GaFe2
Mn
6.00 · 66.7%
Ga
1.00 · 11.1%
Fe
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4356
eV/atom
Formation energy
0.3873
eV/atom
Corrected total energy
-71.4864
eV
Raw total energy
-71.4864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.1815
Total magnetisation
0.6069
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

GaFe3 Ga3Fe Mn

Computed at

2023-07-08 18:21:48.508711

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: agm005661587).

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 agm005661587
data_agm005661587
_cell_length_a     4.02115
_cell_length_b     4.65948
_cell_length_c     6.51480
_cell_angle_alpha  110.95334
_cell_angle_beta   107.99627
_cell_angle_gamma  90.00000
_cell_volume       107.57352
_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 0.70272 0.97226 0.40558 1.00000
  Mn2 Mn 0.29728 0.02774 0.59442 1.00000
  Mn3 Mn 0.29728 0.56668 0.59442 1.00000
  Mn4 Mn 0.50000 0.26429 1.00000 1.00000
  Mn5 Mn 0.50000 0.73571 1.00000 1.00000
  Mn6 Mn 0.70272 0.43332 0.40558 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.89654 0.39637 0.79274 1.00000
  Fe2 Fe 0.10346 0.60363 0.20726 1.00000
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