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LiGa2SnBr5

Alexandria ALEX

Alex-ID: agm005151285 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiGa2SnBr5
Alex-ID
agm005151285
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
562.67
ų
Cell a
4.2923
Å
Cell b
9.6271
Å
Cell c
13.9682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa2SnBr5
Li
2.00 · 11.1%
Ga
4.00 · 22.2%
Sn
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.8216
eV/atom
Corrected total energy
-55.4674
eV
Raw total energy
-55.4674
eV

Electronic Structure

Indirect band gap
2.1809
eV
Direct band gap
2.2176
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ga2SnBr6 LiBr Sn Ga

Computed at

2023-01-09 12:11:17.307078

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: agm005151285).

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 agm005151285
data_agm005151285
_cell_length_a     4.29229
_cell_length_b     9.62708
_cell_length_c     13.96824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.88107
_cell_volume       562.67394
_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 0.55571 0.11142 0.92747 1.00000
  Li2 Li 0.44429 0.88858 0.42747 1.00000
  Ga1 Ga 0.87260 0.74519 0.82481 1.00000
  Ga2 Ga 0.07684 0.15368 0.65720 1.00000
  Ga3 Ga 0.12740 0.25481 0.32481 1.00000
  Ga4 Ga 0.92316 0.84632 0.15720 1.00000
  Sn1 Sn 0.78933 0.57865 0.53873 1.00000
  Sn2 Sn 0.21067 0.42135 0.03873 1.00000
  Br1 Br 0.36391 0.72782 0.99927 1.00000
  Br2 Br 0.69161 0.38321 0.89104 1.00000
  Br3 Br 0.49306 0.98612 0.76916 1.00000
  Br4 Br 0.28541 0.57083 0.69057 1.00000
  Br5 Br 0.95577 0.91154 0.52573 1.00000
  Br6 Br 0.63609 0.27218 0.49927 1.00000
  Br7 Br 0.30839 0.61679 0.39104 1.00000
  Br8 Br 0.50694 0.01388 0.26916 1.00000
  Br9 Br 0.71459 0.42917 0.19057 1.00000
  Br10 Br 0.04423 0.08846 0.02573 1.00000
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