Navigation

HEAS Data Platform · Materials Science Database

Sn3Au12Se5

Alexandria ALEX

Alex-ID: agm001819086 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sn3Au12Se5
Alex-ID
agm001819086
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,928.06
ų
Cell a
13.5805
Å
Cell b
13.5805
Å
Cell c
13.5805
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Au12Se5
Sn
12.00 · 15.0%
Se
20.00 · 25.0%
Au
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
0.0668
eV/atom
Corrected total energy
-269.8165
eV
Raw total energy
-269.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
63.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

AuSe Au SnSe

Computed at

2021-07-25 05:28:51.581191

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: agm001819086).

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 agm001819086
data_agm001819086
_cell_length_a     13.58045
_cell_length_b     13.58045
_cell_length_c     13.58045
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1928.06097
_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
  Au1 Au 0.73128 0.13284 0.05936 1.00000
  Au2 Au 0.32809 0.55936 0.42653 1.00000
  Au3 Au 0.94064 0.36716 0.26872 1.00000
  Au4 Au 0.55936 0.23128 0.13284 1.00000
  Au5 Au 0.59844 0.73128 0.67191 1.00000
  Au6 Au 0.94064 0.57347 0.17191 1.00000
  Au7 Au 0.32809 0.76872 0.40156 1.00000
  Au8 Au 0.07347 0.90156 0.13284 1.00000
  Au9 Au 0.57347 0.94064 0.67191 1.00000
  Au10 Au 0.73128 0.59844 0.17191 1.00000
  Au11 Au 0.76872 0.44064 0.36716 1.00000
  Au12 Au 0.82809 0.92653 0.05936 1.00000
  Au13 Au 0.13284 0.73128 0.55936 1.00000
  Au14 Au 0.36716 0.42653 0.09844 1.00000
  Au15 Au 0.09844 0.92653 0.36716 1.00000
  Au16 Au 0.40156 0.13284 0.57347 1.00000
  Au17 Au 0.09844 0.17191 0.23128 1.00000
  Au18 Au 0.44064 0.67191 0.07347 1.00000
  Au19 Au 0.82809 0.90156 0.26872 1.00000
  Au20 Au 0.13284 0.40156 0.07347 1.00000
  Au21 Au 0.36716 0.94064 0.76872 1.00000
  Au22 Au 0.57347 0.63284 0.40156 1.00000
  Au23 Au 0.92653 0.82809 0.55936 1.00000
  Au24 Au 0.76872 0.32809 0.90156 1.00000
  Au25 Au 0.42653 0.36716 0.59844 1.00000
  Au26 Au 0.07347 0.17191 0.44064 1.00000
  Au27 Au 0.23128 0.67191 0.09844 1.00000
  Au28 Au 0.17191 0.09844 0.73128 1.00000
  Au29 Au 0.63284 0.05936 0.23128 1.00000
  Au30 Au 0.86716 0.59844 0.92653 1.00000
  Au31 Au 0.55936 0.32809 0.92653 1.00000
  Au32 Au 0.59844 0.86716 0.42653 1.00000
  Au33 Au 0.90156 0.82809 0.76872 1.00000
  Au34 Au 0.90156 0.07347 0.63284 1.00000
  Au35 Au 0.86716 0.26872 0.44064 1.00000
  Au36 Au 0.17191 0.07347 0.94064 1.00000
  Au37 Au 0.63284 0.57347 0.90156 1.00000
  Au38 Au 0.42653 0.05936 0.32809 1.00000
  Au39 Au 0.26872 0.40156 0.82809 1.00000
  Au40 Au 0.23128 0.55936 0.63284 1.00000
  Au41 Au 0.92653 0.09844 0.86716 1.00000
  Au42 Au 0.67191 0.23128 0.59844 1.00000
  Au43 Au 0.44064 0.76872 0.86716 1.00000
  Au44 Au 0.05936 0.42653 0.82809 1.00000
  Au45 Au 0.40156 0.26872 0.32809 1.00000
  Au46 Au 0.05936 0.63284 0.73128 1.00000
  Au47 Au 0.67191 0.44064 0.57347 1.00000
  Au48 Au 0.26872 0.86716 0.94064 1.00000
Get direct link