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Mn3Re2

Alexandria ALEX

Alex-ID: agm005507445 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn3Re2
Alex-ID
agm005507445
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
126.21
ų
Cell a
7.6035
Å
Cell b
6.6145
Å
Cell c
4.9748
Å
α angle
80.65
°
β angle
59.14
°
γ angle
40.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Re2
Mn
6.00 · 60.0%
Re
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
0.0873
eV/atom
Corrected total energy
-103.9366
eV
Raw total energy
-103.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
11.1621
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mn7Re6 Mn2Re

Computed at

2023-03-20 07:43:31.613947

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: agm005507445).

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 agm005507445
data_agm005507445
_cell_length_a     7.60348
_cell_length_b     6.61446
_cell_length_c     4.97480
_cell_angle_alpha  80.65455
_cell_angle_beta   59.13510
_cell_angle_gamma  40.21035
_cell_volume       126.21434
_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 0.44066 0.36554 0.44917 1.00000
  Mn2 Mn 0.74463 0.44917 0.36554 1.00000
  Mn3 Mn 0.88446 0.80934 0.50537 1.00000
  Mn4 Mn 0.80083 0.50537 0.80934 1.00000
  Mn5 Mn 0.05892 0.94108 0.94108 1.00000
  Mn6 Mn 0.30892 0.19108 0.19108 1.00000
  Re1 Re 0.54007 0.35370 0.89050 1.00000
  Re2 Re 0.21572 0.89050 0.35370 1.00000
  Re3 Re 0.89630 0.70993 0.03428 1.00000
  Re4 Re 0.35950 0.03428 0.70993 1.00000
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