Navigation

HEAS Data Platform · Materials Science Database

Li2Re3

Alexandria ALEX

Alex-ID: agm005508099 · Space group: Fddd (#70)

Basic Information

Formula
Li2Re3
Alex-ID
agm005508099
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
138.75
ų
Cell a
8.0783
Å
Cell b
7.1140
Å
Cell c
5.0291
Å
α angle
81.45
°
β angle
60.56
°
γ angle
38.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Re3
Li
4.00 · 40.0%
Re
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4905
eV/atom
Formation energy
0.4905
eV/atom
Corrected total energy
-77.4390
eV
Raw total energy
-77.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.8568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Re Li

Computed at

2023-03-20 07:20:36.782393

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: agm005508099).

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 agm005508099
data_agm005508099
_cell_length_a     8.07830
_cell_length_b     7.11402
_cell_length_c     5.02914
_cell_angle_alpha  81.44641
_cell_angle_beta   60.55619
_cell_angle_gamma  37.99740
_cell_volume       138.74928
_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 0.14500 0.94490 0.35504 1.00000
  Li2 Li 0.55505 0.35504 0.94490 1.00000
  Li3 Li 0.30510 0.10500 0.69495 1.00000
  Li4 Li 0.89496 0.69495 0.10500 1.00000
  Re1 Re 0.69474 0.49469 0.30534 1.00000
  Re2 Re 0.50523 0.30534 0.49469 1.00000
  Re3 Re 0.75531 0.55526 0.74477 1.00000
  Re4 Re 0.94466 0.74477 0.55526 1.00000
  Re5 Re 0.09997 0.90003 0.90003 1.00000
  Re6 Re 0.34997 0.15003 0.15003 1.00000
Get direct link