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LiSnBr

Alexandria ALEX

Alex-ID: agm002091925 · Space group: P1 (#1)

Basic Information

Formula
LiSnBr
Alex-ID
agm002091925
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.83
ų
Cell a
4.5349
Å
Cell b
4.5351
Å
Cell c
11.3885
Å
α angle
89.13
°
β angle
88.62
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSnBr
Li
2.00 · 33.3%
Sn
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.8521
eV/atom
Corrected total energy
-20.2914
eV
Raw total energy
-20.2914
eV

Electronic Structure

Indirect band gap
0.2019
eV
Direct band gap
0.5912
eV
DOS at Fermi level
0.4038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3951_spg8

Decomposition

Sn LiBr

Computed at

2021-11-10 21:12:53.545863

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: agm002091925).

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 agm002091925
data_agm002091925
_cell_length_a     4.53494
_cell_length_b     4.53509
_cell_length_c     11.38850
_cell_angle_alpha  89.12988
_cell_angle_beta   88.61526
_cell_angle_gamma  60.02472
_cell_volume       202.83042
_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 0.51560 0.28290 0.29896 1.00000
  Li2 Li 0.17164 0.94658 0.49549 1.00000
  Sn1 Sn 0.14221 0.95562 0.92343 1.00000
  Sn2 Sn 0.81349 0.62307 0.84057 1.00000
  Br1 Br 0.50300 0.27997 0.52589 1.00000
  Br2 Br 0.18411 0.94956 0.26526 1.00000
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