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Mn2GaFe2

Alexandria ALEX

Alex-ID: agm005960809 · Space group: C2/m (#12)

Basic Information

Formula
Mn2GaFe2
Alex-ID
agm005960809
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.16
ų
Cell a
2.5743
Å
Cell b
5.5725
Å
Cell c
9.2609
Å
α angle
68.15
°
β angle
81.95
°
γ angle
103.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2GaFe2
Mn
4.00 · 40.0%
Ga
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-76.3017
eV
Raw total energy
-76.3017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.1848
Total magnetisation
4.3020
μB

Additional Information

Prototype ID

AB2C2_2747_spg12

Decomposition

GaFe3 Ga3Fe Mn

Computed at

2023-08-04 00:36:05.246702

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: agm005960809).

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 agm005960809
data_agm005960809
_cell_length_a     2.57429
_cell_length_b     5.57251
_cell_length_c     9.26087
_cell_angle_alpha  68.14792
_cell_angle_beta   81.95414
_cell_angle_gamma  103.34700
_cell_volume       116.15999
_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 0.49172 0.80454 0.14486 1.00000
  Mn2 Mn 0.70819 0.44822 0.35581 1.00000
  Mn3 Mn 0.91587 0.05456 0.54628 1.00000
  Mn4 Mn 0.28456 0.20135 0.95436 1.00000
  Ga1 Ga 0.10126 0.12911 0.25008 1.00000
  Ga2 Ga 0.10015 0.62667 0.74874 1.00000
  Fe1 Fe 0.90654 0.53523 0.04587 1.00000
  Fe2 Fe 0.29607 0.72137 0.45308 1.00000
  Fe3 Fe 0.49015 0.30832 0.65086 1.00000
  Fe4 Fe 0.70549 0.93934 0.85007 1.00000
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