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Mn3Re

Alexandria ALEX

Alex-ID: agm010199463 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Mn3Re
Alex-ID
agm010199463
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
191.89
ų
Cell a
5.1499
Å
Cell b
5.1499
Å
Cell c
8.3544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Re
Mn
12.00 · 75.0%
Re
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-158.9262
eV
Raw total energy
-158.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9469
Total magnetisation
-0.0445
μB

Additional Information

Prototype ID

AB3_972_spg194

Decomposition

Mn24Re5 Mn2Re

Computed at

2025-04-06 13:49:32

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: agm010199463).

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 agm010199463
data_agm010199463
_cell_length_a     5.14990
_cell_length_b     5.14990
_cell_length_c     8.35440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.88615
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.16910 0.33821 0.25000 1.00000
  Mn4 Mn 0.16910 0.83090 0.25000 1.00000
  Mn5 Mn 0.33821 0.16910 0.75000 1.00000
  Mn6 Mn 0.50000 0.00000 0.50000 1.00000
  Mn7 Mn 0.50000 0.00000 0.00000 1.00000
  Mn8 Mn 0.50000 0.50000 0.50000 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.66179 0.83090 0.25000 1.00000
  Mn11 Mn 0.83090 0.16910 0.75000 1.00000
  Mn12 Mn 0.83090 0.66179 0.75000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.33333 0.66667 0.75000 1.00000
  Re4 Re 0.66667 0.33333 0.25000 1.00000
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