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Mn2(InFe)3

Alexandria ALEX

Alex-ID: agm010079732 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Mn2(InFe)3
Alex-ID
agm010079732
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
246.01
ų
Cell a
7.5245
Å
Cell b
7.5245
Å
Cell c
5.0173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(InFe)3
Mn
4.00 · 25.0%
In
6.00 · 37.5%
Fe
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
0.3241
eV/atom
Corrected total energy
-98.8861
eV
Raw total energy
-98.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0610
Total magnetisation
20.3174
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Mn In Fe

Computed at

2024-07-10 12:42:30.128313

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: agm010079732).

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 agm010079732
data_agm010079732
_cell_length_a     7.52452
_cell_length_b     7.52452
_cell_length_c     5.01732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.01408
_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 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.66667 0.33333 0.50000 1.00000
  Mn3 Mn 0.66667 0.33333 0.00000 1.00000
  Mn4 Mn 0.33333 0.66667 0.50000 1.00000
  In1 In 0.00000 0.74767 0.25000 1.00000
  In2 In 0.25233 0.25233 0.25000 1.00000
  In3 In 0.74767 0.00000 0.25000 1.00000
  In4 In 0.00000 0.25233 0.75000 1.00000
  In5 In 0.74767 0.74767 0.75000 1.00000
  In6 In 0.25233 0.00000 0.75000 1.00000
  Fe1 Fe 0.00000 0.40795 0.25000 1.00000
  Fe2 Fe 0.59205 0.59205 0.25000 1.00000
  Fe3 Fe 0.40795 0.00000 0.25000 1.00000
  Fe4 Fe 0.00000 0.59205 0.75000 1.00000
  Fe5 Fe 0.40795 0.40795 0.75000 1.00000
  Fe6 Fe 0.59205 0.00000 0.75000 1.00000
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