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BaLiSn2

Alexandria ALEX

Alex-ID: agm013320554 · Space group: Pnma (#62)

Basic Information

Formula
BaLiSn2
Alex-ID
agm013320554
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
497.18
ų
Cell a
4.6023
Å
Cell b
8.6487
Å
Cell c
12.4908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiSn2
Ba
4.00 · 25.0%
Li
4.00 · 25.0%
Sn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.5554
eV/atom
Corrected total energy
-56.2557
eV
Raw total energy
-56.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.0864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10410_spg62

Decomposition

BaLiSn2

Computed at

2025-03-12 01:12:20

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: agm013320554).

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 agm013320554
data_agm013320554
_cell_length_a     4.60225
_cell_length_b     8.64867
_cell_length_c     12.49083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.17723
_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 0.25000 0.64433 0.63011 1.00000
  Ba2 Ba 0.75000 0.35567 0.36989 1.00000
  Ba3 Ba 0.25000 0.14433 0.86989 1.00000
  Ba4 Ba 0.75000 0.85567 0.13011 1.00000
  Li1 Li 0.25000 0.00172 0.37812 1.00000
  Li2 Li 0.75000 0.99828 0.62188 1.00000
  Li3 Li 0.25000 0.50172 0.12188 1.00000
  Li4 Li 0.75000 0.49828 0.87812 1.00000
  Sn1 Sn 0.75000 0.83017 0.82279 1.00000
  Sn2 Sn 0.25000 0.16983 0.17721 1.00000
  Sn3 Sn 0.75000 0.33017 0.67721 1.00000
  Sn4 Sn 0.25000 0.66983 0.32279 1.00000
  Sn5 Sn 0.75000 0.80333 0.43393 1.00000
  Sn6 Sn 0.25000 0.19667 0.56607 1.00000
  Sn7 Sn 0.75000 0.30333 0.06607 1.00000
  Sn8 Sn 0.25000 0.69667 0.93393 1.00000
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