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HEAS Data Platform · Materials Science Database

Ga5(Sn4Ge)3

Alexandria ALEX

Alex-ID: agm001250331 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ga5(Sn4Ge)3
Alex-ID
agm001250331
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,303.10
ų
Cell a
14.4094
Å
Cell b
14.4094
Å
Cell c
14.4094
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5(Sn4Ge)3
Ge
12.00 · 15.0%
Ga
20.00 · 25.0%
Sn
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
0.2060
eV/atom
Corrected total energy
-291.6522
eV
Raw total energy
-291.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.9836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Ga Sn Ge

Computed at

2021-07-03 23:38:25.120995

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: agm001250331).

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 agm001250331
data_agm001250331
_cell_length_a     14.40937
_cell_length_b     14.40937
_cell_length_c     14.40937
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2303.10169
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  Ga1 Ga 0.12500 0.37500 0.25000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.37500 0.25000 0.12500 1.00000
  Ga5 Ga 0.50000 0.00000 0.50000 1.00000
  Ga6 Ga 0.50000 0.50000 0.00000 1.00000
  Ga7 Ga 0.12500 0.75000 0.37500 1.00000
  Ga8 Ga 0.75000 0.12500 0.87500 1.00000
  Ga9 Ga 0.75000 0.62500 0.37500 1.00000
  Ga10 Ga 0.37500 0.12500 0.75000 1.00000
  Ga11 Ga 0.62500 0.87500 0.25000 1.00000
  Ga12 Ga 0.50000 0.50000 0.50000 1.00000
  Ga13 Ga 0.50000 0.00000 0.00000 1.00000
  Ga14 Ga 0.00000 0.00000 0.50000 1.00000
  Ga15 Ga 0.25000 0.37500 0.62500 1.00000
  Ga16 Ga 0.25000 0.87500 0.12500 1.00000
  Ga17 Ga 0.00000 0.50000 0.50000 1.00000
  Ga18 Ga 0.87500 0.25000 0.62500 1.00000
  Ga19 Ga 0.62500 0.75000 0.87500 1.00000
  Ga20 Ga 0.87500 0.62500 0.75000 1.00000
  Sn1 Sn 0.72876 0.13455 0.06039 1.00000
  Sn2 Sn 0.33164 0.56039 0.42585 1.00000
  Sn3 Sn 0.93961 0.36545 0.27124 1.00000
  Sn4 Sn 0.56039 0.22876 0.13455 1.00000
  Sn5 Sn 0.59421 0.72876 0.66836 1.00000
  Sn6 Sn 0.93961 0.57415 0.16836 1.00000
  Sn7 Sn 0.33164 0.77124 0.40579 1.00000
  Sn8 Sn 0.07415 0.90579 0.13455 1.00000
  Sn9 Sn 0.57415 0.93961 0.66836 1.00000
  Sn10 Sn 0.72876 0.59421 0.16836 1.00000
  Sn11 Sn 0.77124 0.43961 0.36545 1.00000
  Sn12 Sn 0.83164 0.92585 0.06039 1.00000
  Sn13 Sn 0.13455 0.72876 0.56039 1.00000
  Sn14 Sn 0.36545 0.42585 0.09421 1.00000
  Sn15 Sn 0.09421 0.92585 0.36545 1.00000
  Sn16 Sn 0.40579 0.13455 0.57415 1.00000
  Sn17 Sn 0.09421 0.16836 0.22876 1.00000
  Sn18 Sn 0.43961 0.66836 0.07415 1.00000
  Sn19 Sn 0.83164 0.90579 0.27124 1.00000
  Sn20 Sn 0.13455 0.40579 0.07415 1.00000
  Sn21 Sn 0.36545 0.93961 0.77124 1.00000
  Sn22 Sn 0.57415 0.63455 0.40579 1.00000
  Sn23 Sn 0.92585 0.83164 0.56039 1.00000
  Sn24 Sn 0.77124 0.33164 0.90579 1.00000
  Sn25 Sn 0.42585 0.36545 0.59421 1.00000
  Sn26 Sn 0.07415 0.16836 0.43961 1.00000
  Sn27 Sn 0.22876 0.66836 0.09421 1.00000
  Sn28 Sn 0.16836 0.09421 0.72876 1.00000
  Sn29 Sn 0.63455 0.06039 0.22876 1.00000
  Sn30 Sn 0.86545 0.59421 0.92585 1.00000
  Sn31 Sn 0.56039 0.33164 0.92585 1.00000
  Sn32 Sn 0.59421 0.86545 0.42585 1.00000
  Sn33 Sn 0.90579 0.83164 0.77124 1.00000
  Sn34 Sn 0.90579 0.07415 0.63455 1.00000
  Sn35 Sn 0.86545 0.27124 0.43961 1.00000
  Sn36 Sn 0.16836 0.07415 0.93961 1.00000
  Sn37 Sn 0.63455 0.57415 0.90579 1.00000
  Sn38 Sn 0.42585 0.06039 0.33164 1.00000
  Sn39 Sn 0.27124 0.40579 0.83164 1.00000
  Sn40 Sn 0.22876 0.56039 0.63455 1.00000
  Sn41 Sn 0.92585 0.09421 0.86545 1.00000
  Sn42 Sn 0.66836 0.22876 0.59421 1.00000
  Sn43 Sn 0.43961 0.77124 0.86545 1.00000
  Sn44 Sn 0.06039 0.42585 0.83164 1.00000
  Sn45 Sn 0.40579 0.27124 0.33164 1.00000
  Sn46 Sn 0.06039 0.63455 0.72876 1.00000
  Sn47 Sn 0.66836 0.43961 0.57415 1.00000
  Sn48 Sn 0.27124 0.86545 0.93961 1.00000
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