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Mg2Re

Alexandria ALEX

Alex-ID: agm005446307 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Re
Alex-ID
agm005446307
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.30
ų
Cell a
5.3598
Å
Cell b
5.3598
Å
Cell c
7.0590
Å
α angle
69.88
°
β angle
69.88
°
γ angle
35.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Re
Mg
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
0.2292
eV/atom
Corrected total energy
-29.8991
eV
Raw total energy
-29.8991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3540
eV
DOS at Fermi level
1.5234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg5Re24 Mg

Computed at

2023-03-21 11:39:56.042678

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: agm005446307).

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 agm005446307
data_agm005446307
_cell_length_a     5.35977
_cell_length_b     5.35977
_cell_length_c     7.05899
_cell_angle_alpha  69.88058
_cell_angle_beta   69.88058
_cell_angle_gamma  35.30615
_cell_volume       109.29640
_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 0.63857 0.63857 0.22366 1.00000
  Mg2 Mg 0.96655 0.96655 0.54504 1.00000
  Mg3 Mg 0.63921 0.63921 0.72098 1.00000
  Mg4 Mg 0.30921 0.30921 0.90247 1.00000
  Re1 Re 0.95356 0.95356 0.08914 1.00000
  Re2 Re 0.32623 0.32623 0.35205 1.00000
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