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Li6SnAs8

Alexandria ALEX

Alex-ID: agm072435682 · Space group: R-3 (#148)

Basic Information

Formula
Li6SnAs8
Alex-ID
agm072435682
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
299.66
ų
Cell a
7.1809
Å
Cell b
7.1809
Å
Cell c
7.1809
Å
α angle
66.72
°
β angle
66.72
°
γ angle
66.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6SnAs8
Li
6.00 · 40.0%
Sn
1.00 · 6.7%
As
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.3012
eV/atom
Corrected total energy
-57.1993
eV
Raw total energy
-57.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_404_spg148

Decomposition

Li3As7 Sn4As3 Li2As

Computed at

2024-10-06 15:39:41.919090

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: agm072435682).

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 agm072435682
data_agm072435682
_cell_length_a     7.18094
_cell_length_b     7.18094
_cell_length_c     7.18094
_cell_angle_alpha  66.72081
_cell_angle_beta   66.72081
_cell_angle_gamma  66.72081
_cell_volume       299.65791
_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 0.82465 0.59024 0.32938 1.00000
  Li2 Li 0.59024 0.32938 0.82465 1.00000
  Li3 Li 0.32938 0.82465 0.59024 1.00000
  Li4 Li 0.17535 0.40976 0.67062 1.00000
  Li5 Li 0.40976 0.67062 0.17535 1.00000
  Li6 Li 0.67062 0.17535 0.40976 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.70637 0.70637 0.70637 1.00000
  As2 As 0.29363 0.29363 0.29363 1.00000
  As3 As 0.16704 0.55224 0.97008 1.00000
  As4 As 0.55224 0.97008 0.16704 1.00000
  As5 As 0.97008 0.16704 0.55224 1.00000
  As6 As 0.83296 0.44776 0.02992 1.00000
  As7 As 0.44776 0.02992 0.83296 1.00000
  As8 As 0.02992 0.83296 0.44776 1.00000
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