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Ba3(LiSn2)2

Alexandria ALEX

Alex-ID: agm005604922 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(LiSn2)2
Alex-ID
agm005604922
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.09
ų
Cell a
4.8246
Å
Cell b
7.0013
Å
Cell c
9.9025
Å
α angle
99.53
°
β angle
90.00
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(LiSn2)2
Ba
3.00 · 33.3%
Li
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.5508
eV/atom
Corrected total energy
-30.5646
eV
Raw total energy
-30.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
8.9200
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

Ba2LiSn3 Li8Sn3 BaSn

Computed at

2023-06-27 08:58:58.670065

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: agm005604922).

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 agm005604922
data_agm005604922
_cell_length_a     4.82455
_cell_length_b     7.00126
_cell_length_c     9.90249
_cell_angle_alpha  99.52739
_cell_angle_beta   90.00002
_cell_angle_gamma  110.15426
_cell_volume       309.08562
_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 0.65987 0.31974 0.67030 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.34013 0.68026 0.32970 1.00000
  Li1 Li 0.61854 0.23708 0.28970 1.00000
  Li2 Li 0.38146 0.76292 0.71030 1.00000
  Sn1 Sn 0.71345 0.42691 0.06218 1.00000
  Sn2 Sn 0.28655 0.57309 0.93782 1.00000
  Sn3 Sn 0.93836 0.87671 0.60508 1.00000
  Sn4 Sn 0.06164 0.12329 0.39492 1.00000
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