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LiSb

Alexandria ALEX

Alex-ID: agm004464682 · Space group: I4/m (#87)

Basic Information

Formula
LiSb
Alex-ID
agm004464682
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
525.27
ų
Cell a
11.3805
Å
Cell b
11.3805
Å
Cell c
4.0556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSb
Li
8.00 · 50.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.2247
eV/atom
Corrected total energy
-51.8851
eV
Raw total energy
-51.8851
eV

Electronic Structure

Indirect band gap
0.4181
eV
Direct band gap
0.9098
eV
DOS at Fermi level
0.0681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2262_spg87

Decomposition

Li2Sb Sb

Computed at

2022-05-30 08:24:27.718690

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: agm004464682).

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 agm004464682
data_agm004464682
_cell_length_a     11.38050
_cell_length_b     11.38050
_cell_length_c     4.05562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.26605
_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 0.44404 0.71324 0.00000 1.00000
  Li2 Li 0.55596 0.28676 0.00000 1.00000
  Li3 Li 0.28676 0.44404 0.00000 1.00000
  Li4 Li 0.71324 0.55596 0.00000 1.00000
  Li5 Li 0.94404 0.21324 0.50000 1.00000
  Li6 Li 0.05596 0.78676 0.50000 1.00000
  Li7 Li 0.78676 0.94404 0.50000 1.00000
  Li8 Li 0.21324 0.05596 0.50000 1.00000
  Sb1 Sb 0.32793 0.20223 0.00000 1.00000
  Sb2 Sb 0.67207 0.79777 0.00000 1.00000
  Sb3 Sb 0.79777 0.32793 0.00000 1.00000
  Sb4 Sb 0.20223 0.67207 0.00000 1.00000
  Sb5 Sb 0.82793 0.70223 0.50000 1.00000
  Sb6 Sb 0.17207 0.29777 0.50000 1.00000
  Sb7 Sb 0.29777 0.82793 0.50000 1.00000
  Sb8 Sb 0.70223 0.17207 0.50000 1.00000
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