Navigation

HEAS Data Platform · Materials Science Database

Li2Sb

Alexandria ALEX

Alex-ID: agm005509705 · Space group: I4_1/amd (#141)

Basic Information

Formula
Li2Sb
Alex-ID
agm005509705
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
235.07
ų
Cell a
13.1417
Å
Cell b
13.1417
Å
Cell c
13.1417
Å
α angle
161.22
°
β angle
161.22
°
γ angle
26.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sb
Sb
4.00 · 33.3%
Li
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-36.9130
eV
Raw total energy
-36.9130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.5105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Li2Sb

Computed at

2023-04-11 15:01:07

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: agm005509705).

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 agm005509705
data_agm005509705
_cell_length_a     13.14165
_cell_length_b     13.14165
_cell_length_c     13.14165
_cell_angle_alpha  161.22276
_cell_angle_beta   161.22276
_cell_angle_gamma  26.67671
_cell_volume       235.07224
_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
  Sb1 Sb 0.92624 0.92624 0.00000 1.00000
  Sb2 Sb 0.07376 0.07376 1.00000 1.00000
  Sb3 Sb 0.17624 0.67624 0.50000 1.00000
  Sb4 Sb 0.32376 0.82376 0.50000 1.00000
  Li1 Li 0.74673 0.74673 0.00000 1.00000
  Li2 Li 0.25327 0.25327 1.00000 1.00000
  Li3 Li 0.99673 0.49673 0.50000 1.00000
  Li4 Li 0.50327 0.00327 0.50000 1.00000
  Li5 Li 0.58872 0.58872 1.00000 1.00000
  Li6 Li 0.41128 0.41128 0.00000 1.00000
  Li7 Li 0.83872 0.33872 0.50000 1.00000
  Li8 Li 0.66128 0.16128 0.50000 1.00000
Get direct link