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Li7SnSb4

Alexandria ALEX

Alex-ID: agm003666232 · Space group: C2/m (#12)

Basic Information

Formula
Li7SnSb4
Alex-ID
agm003666232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.48
ų
Cell a
5.0987
Å
Cell b
8.8225
Å
Cell c
6.6103
Å
α angle
85.39
°
β angle
67.32
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7SnSb4
Li
7.00 · 58.3%
Sn
1.00 · 8.3%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.3347
eV/atom
Corrected total energy
-37.9057
eV
Raw total energy
-37.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Sn4Sb3 Sn Li2Sb

Computed at

2022-04-20 10:16:02.791382

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: agm003666232).

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 agm003666232
data_agm003666232
_cell_length_a     5.09866
_cell_length_b     8.82252
_cell_length_c     6.61026
_cell_angle_alpha  85.39159
_cell_angle_beta   67.31510
_cell_angle_gamma  73.20445
_cell_volume       262.48083
_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 0.78118 0.89855 0.53910 1.00000
  Li2 Li 0.21882 0.10145 0.46090 1.00000
  Li3 Li 0.07678 0.64843 0.19801 1.00000
  Li4 Li 0.92322 0.35157 0.80199 1.00000
  Li5 Li 0.35284 0.55980 0.73451 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.64716 0.44020 0.26549 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.57381 0.22688 0.62550 1.00000
  Sb2 Sb 0.42619 0.77312 0.37450 1.00000
  Sb3 Sb 0.70669 0.68864 0.89799 1.00000
  Sb4 Sb 0.29331 0.31136 0.10201 1.00000
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