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Mg3Re2

Alexandria ALEX

Alex-ID: agm005407622 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Re2
Alex-ID
agm005407622
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.03
ų
Cell a
12.0832
Å
Cell b
12.0832
Å
Cell c
12.0832
Å
α angle
13.53
°
β angle
13.53
°
γ angle
13.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Re2
Mg
3.00 · 60.0%
Re
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3376
eV/atom
Formation energy
0.3352
eV/atom
Corrected total energy
-28.0039
eV
Raw total energy
-28.0039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Mg5Re24 Mg

Computed at

2023-03-17 17:31:13.480639

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: agm005407622).

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 agm005407622
data_agm005407622
_cell_length_a     12.08325
_cell_length_b     12.08325
_cell_length_c     12.08325
_cell_angle_alpha  13.53159
_cell_angle_beta   13.53159
_cell_angle_gamma  13.53159
_cell_volume       84.03456
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.79665 0.79665 0.79665 1.00000
  Mg3 Mg 0.20335 0.20335 0.20335 1.00000
  Re1 Re 0.60134 0.60134 0.60134 1.00000
  Re2 Re 0.39866 0.39866 0.39866 1.00000
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