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Ga3Sn

Alexandria ALEX

Alex-ID: agm003296158 · Space group: Cmcm (#63)

Basic Information

Formula
Ga3Sn
Alex-ID
agm003296158
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.23
ų
Cell a
4.9723
Å
Cell b
5.8771
Å
Cell c
6.3910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Sn
Ga
6.00 · 75.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-25.9349
eV
Raw total energy
-25.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_65_spg63

Decomposition

Sn Ga

Computed at

2022-01-17 09:10:13.695728

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: agm003296158).

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 agm003296158
data_agm003296158
_cell_length_a     4.97227
_cell_length_b     5.87712
_cell_length_c     6.39102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.02538
_cell_volume       169.22902
_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
  Ga1 Ga 0.67903 0.35806 0.75000 1.00000
  Ga2 Ga 0.32097 0.64194 0.25000 1.00000
  Ga3 Ga 0.12443 0.24886 0.53375 1.00000
  Ga4 Ga 0.87557 0.75114 0.46625 1.00000
  Ga5 Ga 0.12443 0.24886 0.96625 1.00000
  Ga6 Ga 0.87557 0.75114 0.03375 1.00000
  Sn1 Sn 0.60133 0.20267 0.25000 1.00000
  Sn2 Sn 0.39867 0.79733 0.75000 1.00000
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