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Li4Sn8Sb

Alexandria ALEX

Alex-ID: agm097957147 · Space group: P1 (#1)

Basic Information

Formula
Li4Sn8Sb
Alex-ID
agm097957147
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.70
ų
Cell a
4.6153
Å
Cell b
8.6966
Å
Cell c
9.6326
Å
α angle
121.79
°
β angle
92.10
°
γ angle
92.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sn8Sb
Li
4.00 · 30.8%
Sn
8.00 · 61.5%
Sb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.1295
eV/atom
Corrected total energy
-45.4836
eV
Raw total energy
-45.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_213_spg2

Decomposition

LiSn Li3Sb Sn

Computed at

2025-06-16 12:34:12

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: agm097957147).

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 agm097957147
data_agm097957147
_cell_length_a     4.61529
_cell_length_b     8.69655
_cell_length_c     9.63259
_cell_angle_alpha  121.79367
_cell_angle_beta   92.10325
_cell_angle_gamma  92.04728
_cell_volume       327.69936
_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 0.86387 0.94486 0.87858 1.00000
  Li2 Li 0.85191 0.95224 0.53691 1.00000
  Li3 Li 0.07471 0.46621 0.96225 1.00000
  Li4 Li 0.80751 0.59253 0.52417 1.00000
  Sn1 Sn 0.33857 0.08858 0.42211 1.00000
  Sn2 Sn 0.53790 0.24127 0.84640 1.00000
  Sn3 Sn 0.37713 0.66012 0.28902 1.00000
  Sn4 Sn 0.41609 0.62358 0.81682 1.00000
  Sn5 Sn 0.85500 0.34675 0.17257 1.00000
  Sn6 Sn 0.86844 0.33760 0.62737 1.00000
  Sn7 Sn 0.82457 0.82098 0.14986 1.00000
  Sn8 Sn 0.34273 0.84130 0.65503 1.00000
  Sb1 Sb 0.34158 0.08398 0.11891 1.00000
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