Navigation

HEAS Data Platform · Materials Science Database

Mn3Re

Alexandria ALEX

Alex-ID: agm005492662 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn3Re
Alex-ID
agm005492662
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.81
ų
Cell a
7.6444
Å
Cell b
7.6444
Å
Cell c
7.6444
Å
α angle
151.92
°
β angle
151.92
°
γ angle
40.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Re
Mn
6.00 · 75.0%
Re
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
0.0530
eV/atom
Corrected total energy
-79.4896
eV
Raw total energy
-79.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.9217
Total magnetisation
1.9765
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mn24Re5 Mn2Re

Computed at

2023-03-19 02:19:30.852607

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: agm005492662).

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 agm005492662
data_agm005492662
_cell_length_a     7.64442
_cell_length_b     7.64442
_cell_length_c     7.64442
_cell_angle_alpha  151.91627
_cell_angle_beta   151.91627
_cell_angle_gamma  40.13559
_cell_volume       98.80611
_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 0.87615 0.87615 0.00000 1.00000
  Mn3 Mn 0.12385 0.12385 0.00000 1.00000
  Mn4 Mn 0.75000 0.25000 0.50000 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.62550 0.62550 0.00000 1.00000
  Re2 Re 0.37450 0.37450 0.00000 1.00000
Get direct link