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Mg5Re

Alexandria ALEX

Alex-ID: agm005463200 · Space group: Cm (#8)

Basic Information

Formula
Mg5Re
Alex-ID
agm005463200
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
116.21
ų
Cell a
5.7956
Å
Cell b
5.7956
Å
Cell c
7.3305
Å
α angle
76.05
°
β angle
76.05
°
γ angle
29.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Re
Mg
5.00 · 83.3%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2107
eV/atom
Formation energy
0.2097
eV/atom
Corrected total energy
-19.1628
eV
Raw total energy
-19.1628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_525_spg8

Decomposition

Mg5Re24 Mg

Computed at

2023-03-22 21:16:48.387539

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: agm005463200).

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 agm005463200
data_agm005463200
_cell_length_a     5.79558
_cell_length_b     5.79558
_cell_length_c     7.33050
_cell_angle_alpha  76.04513
_cell_angle_beta   76.04513
_cell_angle_gamma  29.16538
_cell_volume       116.20717
_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 0.59992 0.59992 0.26313 1.00000
  Mg2 Mg 0.34133 0.34133 0.31552 1.00000
  Mg3 Mg 0.94465 0.94465 0.62760 1.00000
  Mg4 Mg 0.66114 0.66114 0.68300 1.00000
  Mg5 Mg 0.28307 0.28307 0.95421 1.00000
  Re1 Re 0.00323 0.00323 0.98988 1.00000
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