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Li5Sb4

Alexandria ALEX

Alex-ID: agm005504010 · Space group: I4/mmm (#139)

Basic Information

Formula
Li5Sb4
Alex-ID
agm005504010
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.25
ų
Cell a
6.9176
Å
Cell b
6.9176
Å
Cell c
6.9176
Å
α angle
95.80
°
β angle
95.80
°
γ angle
142.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Sb4
Li
5.00 · 55.6%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
-0.2619
eV/atom
Corrected total energy
-28.4158
eV
Raw total energy
-28.4158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Li2Sb Sb

Computed at

2023-03-19 13:25:40.301168

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: agm005504010).

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 agm005504010
data_agm005504010
_cell_length_a     6.91756
_cell_length_b     6.91756
_cell_length_c     6.91756
_cell_angle_alpha  95.80482
_cell_angle_beta   95.80482
_cell_angle_gamma  142.91293
_cell_volume       189.25259
_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 0.67242 0.32758 0.00000 1.00000
  Li3 Li 0.32758 0.67242 0.00000 1.00000
  Li4 Li 0.32758 0.32758 0.65517 1.00000
  Li5 Li 0.67242 0.67242 0.34483 1.00000
  Sb1 Sb 0.70699 0.00000 0.70699 1.00000
  Sb2 Sb 0.29301 0.00000 0.29301 1.00000
  Sb3 Sb 0.00000 0.29301 0.29301 1.00000
  Sb4 Sb 0.00000 0.70699 0.70699 1.00000
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