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LiRe

Alexandria ALEX

Alex-ID: agm005482365 · Space group: Cm (#8)

Basic Information

Formula
LiRe
Alex-ID
agm005482365
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
89.21
ų
Cell a
5.3565
Å
Cell b
5.3565
Å
Cell c
6.9330
Å
α angle
78.10
°
β angle
78.10
°
γ angle
27.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRe
Li
3.00 · 50.0%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3948
eV/atom
Formation energy
0.3948
eV/atom
Corrected total energy
-40.7167
eV
Raw total energy
-40.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
4.3123
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Re Li

Computed at

2023-03-21 10:40:13.627878

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: agm005482365).

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 agm005482365
data_agm005482365
_cell_length_a     5.35655
_cell_length_b     5.35655
_cell_length_c     6.93302
_cell_angle_alpha  78.09982
_cell_angle_beta   78.09982
_cell_angle_gamma  27.31735
_cell_volume       89.21188
_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 0.35164 0.35164 0.31080 1.00000
  Li2 Li 0.67374 0.67374 0.64764 1.00000
  Li3 Li 0.59839 0.59839 0.29647 1.00000
  Re1 Re 0.01647 0.01647 0.97082 1.00000
  Re2 Re 0.93204 0.93204 0.64630 1.00000
  Re3 Re 0.26105 0.26105 0.96131 1.00000
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