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Ba3Li3Sn8

Alexandria ALEX

Alex-ID: agm005686898 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Li3Sn8
Alex-ID
agm005686898
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.65
ų
Cell a
5.0770
Å
Cell b
9.5407
Å
Cell c
9.5246
Å
α angle
70.74
°
β angle
74.54
°
γ angle
74.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li3Sn8
Ba
3.00 · 21.4%
Li
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.4724
eV/atom
Corrected total energy
-50.1458
eV
Raw total energy
-50.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Ba3(LiSn2)4 LiSn BaSn2

Computed at

2023-06-29 10:35:26.208480

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: agm005686898).

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 agm005686898
data_agm005686898
_cell_length_a     5.07699
_cell_length_b     9.54065
_cell_length_c     9.52456
_cell_angle_alpha  70.73895
_cell_angle_beta   74.54265
_cell_angle_gamma  74.56937
_cell_volume       411.64636
_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
  Ba1 Ba 0.30593 0.69322 0.69492 1.00000
  Ba2 Ba 0.69407 0.30678 0.30508 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.66875 0.68616 0.97633 1.00000
  Li3 Li 0.33125 0.31384 0.02367 1.00000
  Sn1 Sn 0.14984 0.12714 0.57317 1.00000
  Sn2 Sn 0.85016 0.87286 0.42683 1.00000
  Sn3 Sn 0.86231 0.40913 0.86625 1.00000
  Sn4 Sn 0.13769 0.59087 0.13375 1.00000
  Sn5 Sn 0.50685 0.69279 0.29351 1.00000
  Sn6 Sn 0.49315 0.30721 0.70649 1.00000
  Sn7 Sn 0.35089 0.02696 0.27125 1.00000
  Sn8 Sn 0.64911 0.97304 0.72875 1.00000
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