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MnFeIr

Alexandria ALEX

Alex-ID: agm005657236 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
MnFeIr
Alex-ID
agm005657236
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
78.15
ų
Cell a
4.2211
Å
Cell b
5.0687
Å
Cell c
4.2186
Å
α angle
90.00
°
β angle
120.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFeIr
Mn
2.00 · 33.3%
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3128
eV/atom
Formation energy
0.1385
eV/atom
Corrected total energy
-52.1553
eV
Raw total energy
-52.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.0853
Total magnetisation
8.8190
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

MnFe2Ir MnFeIr2 Mn5Ir3

Computed at

2023-06-17 20:27:58.908764

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: agm005657236).

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 agm005657236
data_agm005657236
_cell_length_a     4.22107
_cell_length_b     5.06866
_cell_length_c     4.21861
_cell_angle_alpha  89.99998
_cell_angle_beta   120.01924
_cell_angle_gamma  89.99999
_cell_volume       78.15054
_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 0.66698 0.75000 0.83396 1.00000
  Mn2 Mn 0.33302 0.25000 0.16604 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33352 0.75000 0.16705 1.00000
  Ir2 Ir 0.66648 0.25000 0.83295 1.00000
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