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MgRe8

Alexandria ALEX

Alex-ID: agm005505042 · Space group: I4/mmm (#139)

Basic Information

Formula
MgRe8
Alex-ID
agm005505042
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.32
ų
Cell a
6.2257
Å
Cell b
6.2257
Å
Cell c
6.2257
Å
α angle
95.84
°
β angle
95.84
°
γ angle
142.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRe8
Mg
1.00 · 11.1%
Re
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
0.1534
eV/atom
Corrected total energy
-99.7991
eV
Raw total energy
-99.7991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Mg5Re24 Re

Computed at

2023-03-19 13:53:21.482041

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: agm005505042).

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 agm005505042
data_agm005505042
_cell_length_a     6.22566
_cell_length_b     6.22566
_cell_length_c     6.22566
_cell_angle_alpha  95.84481
_cell_angle_beta   95.84481
_cell_angle_gamma  142.78118
_cell_volume       138.32135
_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
  Re1 Re 0.34179 0.00000 0.34179 1.00000
  Re2 Re 0.65821 0.00000 0.65821 1.00000
  Re3 Re 0.00000 0.65821 0.65821 1.00000
  Re4 Re 0.32425 0.67575 0.00000 1.00000
  Re5 Re 0.67575 0.67575 0.35150 1.00000
  Re6 Re 0.00000 0.34179 0.34179 1.00000
  Re7 Re 0.32425 0.32425 0.64850 1.00000
  Re8 Re 0.67575 0.32425 0.00000 1.00000
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