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Ba4Li8Sn

Alexandria ALEX

Alex-ID: agm097739718 · Space group: Cmmm (#65)

Basic Information

Formula
Ba4Li8Sn
Alex-ID
agm097739718
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
460.08
ų
Cell a
9.9723
Å
Cell b
9.9723
Å
Cell c
6.0496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Li8Sn
Ba
4.00 · 30.8%
Li
8.00 · 61.5%
Sn
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-27.1076
eV
Raw total energy
-27.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.9327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1383_spg6

Decomposition

BaLi2Sn Ba Li

Computed at

2025-06-16 14:15:28

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: agm097739718).

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 agm097739718
data_agm097739718
_cell_length_a     9.97234
_cell_length_b     9.97234
_cell_length_c     6.04963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.11700
_cell_volume       460.07739
_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 0.26735 0.26735 0.50000 1.00000
  Ba2 Ba 0.30930 0.76613 0.50000 1.00000
  Ba3 Ba 0.80031 0.80031 0.50000 1.00000
  Ba4 Ba 0.76613 0.30930 0.50000 1.00000
  Li1 Li 0.89542 0.18658 0.00000 1.00000
  Li2 Li 0.45258 0.27811 0.00000 1.00000
  Li3 Li 0.03982 0.53971 0.00000 1.00000
  Li4 Li 0.80484 0.62837 0.00000 1.00000
  Li5 Li 0.27811 0.45258 0.00000 1.00000
  Li6 Li 0.53971 0.03982 0.00000 1.00000
  Li7 Li 0.62837 0.80484 0.00000 1.00000
  Li8 Li 0.18658 0.89542 0.00000 1.00000
  Sn1 Sn 0.03574 0.03574 0.00000 1.00000
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