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Li2ReSb

Alexandria ALEX

Alex-ID: agm004075889 · Space group: C2/m (#12)

Basic Information

Formula
Li2ReSb
Alex-ID
agm004075889
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.23
ų
Cell a
5.2000
Å
Cell b
5.3675
Å
Cell c
2.8548
Å
α angle
81.62
°
β angle
75.62
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ReSb
Li
2.00 · 50.0%
Re
1.00 · 25.0%
Sb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6914
eV/atom
Formation energy
0.2671
eV/atom
Corrected total energy
-19.3298
eV
Raw total energy
-19.3298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
2.6598
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_26_spg12

Decomposition

Re Li2Sb

Computed at

2023-02-28 04:57:42.353985

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: agm004075889).

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 agm004075889
data_agm004075889
_cell_length_a     5.20003
_cell_length_b     5.36755
_cell_length_c     2.85481
_cell_angle_alpha  81.62462
_cell_angle_beta   75.62314
_cell_angle_gamma  114.73136
_cell_volume       67.22805
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
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