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LiRe5

Alexandria ALEX

Alex-ID: agm005444780 · Space group: C2/m (#12)

Basic Information

Formula
LiRe5
Alex-ID
agm005444780
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.61
ų
Cell a
5.0713
Å
Cell b
5.0713
Å
Cell c
6.1135
Å
α angle
72.20
°
β angle
72.20
°
γ angle
35.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRe5
Li
1.00 · 16.7%
Re
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1765
eV/atom
Corrected total energy
-63.0954
eV
Raw total energy
-63.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
4.2324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Re Li

Computed at

2023-03-21 11:06:31.026787

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: agm005444780).

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 agm005444780
data_agm005444780
_cell_length_a     5.07128
_cell_length_b     5.07128
_cell_length_c     6.11354
_cell_angle_alpha  72.20225
_cell_angle_beta   72.20225
_cell_angle_gamma  35.56500
_cell_volume       86.60831
_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
  Li1 Li 0.97239 0.97239 0.05527 1.00000
  Re1 Re 0.30015 0.30015 0.38569 1.00000
  Re2 Re 0.64436 0.64436 0.72522 1.00000
  Re3 Re 0.63726 0.63726 0.21241 1.00000
  Re4 Re 0.97213 0.97213 0.55570 1.00000
  Re5 Re 0.30704 0.30704 0.89903 1.00000
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