Navigation

HEAS Data Platform · Materials Science Database

Ga12Sn3Se5

Alexandria ALEX

Alex-ID: agm001819082 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ga12Sn3Se5
Alex-ID
agm001819082
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,180.77
ų
Cell a
14.1496
Å
Cell b
14.1496
Å
Cell c
14.1496
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga12Sn3Se5
Sn
12.00 · 15.0%
Se
20.00 · 25.0%
Ga
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
-0.0610
eV/atom
Corrected total energy
-268.1349
eV
Raw total energy
-268.1348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1560
eV
DOS at Fermi level
27.6046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

Ga Sn GaSe

Computed at

2021-07-23 17:19:29.500668

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: agm001819082).

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 agm001819082
data_agm001819082
_cell_length_a     14.14960
_cell_length_b     14.14960
_cell_length_c     14.14960
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2180.77232
_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
  Sn1 Sn 0.75000 0.37500 0.12500 1.00000
  Sn2 Sn 0.87500 0.75000 0.12500 1.00000
  Sn3 Sn 0.37500 0.75000 0.62500 1.00000
  Sn4 Sn 0.25000 0.12500 0.37500 1.00000
  Sn5 Sn 0.87500 0.12500 0.25000 1.00000
  Sn6 Sn 0.37500 0.62500 0.25000 1.00000
  Sn7 Sn 0.62500 0.37500 0.75000 1.00000
  Sn8 Sn 0.12500 0.87500 0.75000 1.00000
  Sn9 Sn 0.75000 0.87500 0.62500 1.00000
  Sn10 Sn 0.62500 0.25000 0.37500 1.00000
  Sn11 Sn 0.12500 0.25000 0.87500 1.00000
  Sn12 Sn 0.25000 0.62500 0.87500 1.00000
  Se1 Se 0.12500 0.37500 0.25000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.37500 0.25000 0.12500 1.00000
  Se5 Se 0.50000 0.00000 0.50000 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
  Se7 Se 0.12500 0.75000 0.37500 1.00000
  Se8 Se 0.75000 0.12500 0.87500 1.00000
  Se9 Se 0.75000 0.62500 0.37500 1.00000
  Se10 Se 0.37500 0.12500 0.75000 1.00000
  Se11 Se 0.62500 0.87500 0.25000 1.00000
  Se12 Se 0.50000 0.50000 0.50000 1.00000
  Se13 Se 0.50000 0.00000 0.00000 1.00000
  Se14 Se 0.00000 0.00000 0.50000 1.00000
  Se15 Se 0.25000 0.37500 0.62500 1.00000
  Se16 Se 0.25000 0.87500 0.12500 1.00000
  Se17 Se 0.00000 0.50000 0.50000 1.00000
  Se18 Se 0.87500 0.25000 0.62500 1.00000
  Se19 Se 0.62500 0.75000 0.87500 1.00000
  Se20 Se 0.87500 0.62500 0.75000 1.00000
  Ga1 Ga 0.72621 0.14378 0.05660 1.00000
  Ga2 Ga 0.33038 0.55660 0.41282 1.00000
  Ga3 Ga 0.94340 0.35622 0.27379 1.00000
  Ga4 Ga 0.55660 0.22621 0.14378 1.00000
  Ga5 Ga 0.58244 0.72621 0.66962 1.00000
  Ga6 Ga 0.94340 0.58718 0.16962 1.00000
  Ga7 Ga 0.33038 0.77379 0.41756 1.00000
  Ga8 Ga 0.08718 0.91756 0.14378 1.00000
  Ga9 Ga 0.58718 0.94340 0.66962 1.00000
  Ga10 Ga 0.72621 0.58244 0.16962 1.00000
  Ga11 Ga 0.77379 0.44340 0.35622 1.00000
  Ga12 Ga 0.83038 0.91282 0.05660 1.00000
  Ga13 Ga 0.14378 0.72621 0.55660 1.00000
  Ga14 Ga 0.35622 0.41282 0.08244 1.00000
  Ga15 Ga 0.08244 0.91282 0.35622 1.00000
  Ga16 Ga 0.41756 0.14378 0.58718 1.00000
  Ga17 Ga 0.08244 0.16962 0.22621 1.00000
  Ga18 Ga 0.44340 0.66962 0.08718 1.00000
  Ga19 Ga 0.83038 0.91756 0.27379 1.00000
  Ga20 Ga 0.14378 0.41756 0.08718 1.00000
  Ga21 Ga 0.35622 0.94340 0.77379 1.00000
  Ga22 Ga 0.58718 0.64378 0.41756 1.00000
  Ga23 Ga 0.91282 0.83038 0.55660 1.00000
  Ga24 Ga 0.77379 0.33038 0.91756 1.00000
  Ga25 Ga 0.41282 0.35622 0.58244 1.00000
  Ga26 Ga 0.08718 0.16962 0.44340 1.00000
  Ga27 Ga 0.22621 0.66962 0.08244 1.00000
  Ga28 Ga 0.16962 0.08244 0.72621 1.00000
  Ga29 Ga 0.64378 0.05660 0.22621 1.00000
  Ga30 Ga 0.85622 0.58244 0.91282 1.00000
  Ga31 Ga 0.55660 0.33038 0.91282 1.00000
  Ga32 Ga 0.58244 0.85622 0.41282 1.00000
  Ga33 Ga 0.91756 0.83038 0.77379 1.00000
  Ga34 Ga 0.91756 0.08718 0.64378 1.00000
  Ga35 Ga 0.85622 0.27379 0.44340 1.00000
  Ga36 Ga 0.16962 0.08718 0.94340 1.00000
  Ga37 Ga 0.64378 0.58718 0.91756 1.00000
  Ga38 Ga 0.41282 0.05660 0.33038 1.00000
  Ga39 Ga 0.27379 0.41756 0.83038 1.00000
  Ga40 Ga 0.22621 0.55660 0.64378 1.00000
  Ga41 Ga 0.91282 0.08244 0.85622 1.00000
  Ga42 Ga 0.66962 0.22621 0.58244 1.00000
  Ga43 Ga 0.44340 0.77379 0.85622 1.00000
  Ga44 Ga 0.05660 0.41282 0.83038 1.00000
  Ga45 Ga 0.41756 0.27379 0.33038 1.00000
  Ga46 Ga 0.05660 0.64378 0.72621 1.00000
  Ga47 Ga 0.66962 0.44340 0.58718 1.00000
  Ga48 Ga 0.27379 0.85622 0.94340 1.00000
Get direct link