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MnGa2FeIr4

Alexandria ALEX

Alex-ID: agm032107413 · Space group: R-3m (#166)

Basic Information

Formula
MnGa2FeIr4
Alex-ID
agm032107413
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.84
ų
Cell a
7.4578
Å
Cell b
7.4578
Å
Cell c
7.4578
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa2FeIr4
Mn
1.00 · 12.5%
Ga
2.00 · 25.0%
Fe
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.2881
eV/atom
Corrected total energy
-61.4397
eV
Raw total energy
-61.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5337
Total magnetisation
8.9453
μB

Additional Information

Prototype ID

ABC2D4_606_spg12

Decomposition

MnGa3Ir4 MnFeIr2 FeIr

Computed at

2024-09-04 22:54:33.568868

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: agm032107413).

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 agm032107413
data_agm032107413
_cell_length_a     7.45782
_cell_length_b     7.45782
_cell_length_c     7.45782
_cell_angle_alpha  33.54784
_cell_angle_beta   33.54784
_cell_angle_gamma  33.54784
_cell_volume       112.83528
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.75129 0.75129 0.75129 1.00000
  Ga2 Ga 0.24871 0.24871 0.24871 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.37354 0.37354 0.37354 1.00000
  Ir2 Ir 0.87650 0.87650 0.87650 1.00000
  Ir3 Ir 0.12350 0.12350 0.12350 1.00000
  Ir4 Ir 0.62646 0.62646 0.62646 1.00000
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