Navigation

HEAS Data Platform · Materials Science Database

Mn5Ga2Fe5

Alexandria ALEX

Alex-ID: agm005652035 · Space group: C2/m (#12)

Basic Information

Formula
Mn5Ga2Fe5
Alex-ID
agm005652035
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.08
ų
Cell a
3.6214
Å
Cell b
7.5842
Å
Cell c
5.7543
Å
α angle
72.25
°
β angle
71.66
°
γ angle
76.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Ga2Fe5
Mn
5.00 · 41.7%
Ga
2.00 · 16.7%
Fe
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-94.4858
eV
Raw total energy
-94.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.3491
Total magnetisation
8.6559
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

GaFe3 Ga3Fe Mn

Computed at

2023-06-19 03:42:11.042976

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: agm005652035).

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 agm005652035
data_agm005652035
_cell_length_a     3.62139
_cell_length_b     7.58416
_cell_length_c     5.75425
_cell_angle_alpha  72.24955
_cell_angle_beta   71.65907
_cell_angle_gamma  76.18741
_cell_volume       141.07771
_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 0.91510 0.76149 0.40830 1.00000
  Mn2 Mn 0.24597 0.76123 0.74683 1.00000
  Mn3 Mn 0.75403 0.23877 0.25317 1.00000
  Mn4 Mn 0.08490 0.23851 0.59170 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.83926 0.50177 0.81971 1.00000
  Ga2 Ga 0.16074 0.49823 0.18029 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.42085 0.24556 0.91273 1.00000
  Fe3 Fe 0.32949 0.00352 0.33749 1.00000
  Fe4 Fe 0.67051 0.99648 0.66251 1.00000
  Fe5 Fe 0.57915 0.75444 0.08727 1.00000
Get direct link