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Mn3FeRe2

Alexandria ALEX

Alex-ID: agm034111863 · Space group: R-3m (#166)

Basic Information

Formula
Mn3FeRe2
Alex-ID
agm034111863
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
71.94
ų
Cell a
4.6898
Å
Cell b
4.6898
Å
Cell c
4.6898
Å
α angle
59.40
°
β angle
59.40
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3FeRe2
Mn
3.00 · 50.0%
Fe
1.00 · 16.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.0519
eV/atom
Corrected total energy
-61.1788
eV
Raw total energy
-61.1788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6132
Total magnetisation
1.3346
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Fe7Re6 Fe Mn2Re

Computed at

2025-03-29 13:25:47

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: agm034111863).

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 agm034111863
data_agm034111863
_cell_length_a     4.68984
_cell_length_b     4.68984
_cell_length_c     4.68984
_cell_angle_alpha  59.39691
_cell_angle_beta   59.39691
_cell_angle_gamma  59.39691
_cell_volume       71.93791
_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 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.37434 0.37434 0.37434 1.00000
  Re2 Re 0.62566 0.62566 0.62566 1.00000
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