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Sn3Au5Se12

Alexandria ALEX

Alex-ID: agm001819084 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sn3Au5Se12
Alex-ID
agm001819084
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,101.14
ų
Cell a
13.9752
Å
Cell b
13.9752
Å
Cell c
13.9752
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Au5Se12
Sn
12.00 · 15.0%
Au
20.00 · 25.0%
Se
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-277.8584
eV
Raw total energy
-277.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
68.5818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

SnSe2 AuSe Se

Computed at

2021-07-25 02:43:10.509926

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: agm001819084).

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 agm001819084
data_agm001819084
_cell_length_a     13.97522
_cell_length_b     13.97522
_cell_length_c     13.97522
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2101.13515
_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
  Au1 Au 0.12500 0.37500 0.25000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.37500 0.25000 0.12500 1.00000
  Au5 Au 0.50000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
  Au7 Au 0.12500 0.75000 0.37500 1.00000
  Au8 Au 0.75000 0.12500 0.87500 1.00000
  Au9 Au 0.75000 0.62500 0.37500 1.00000
  Au10 Au 0.37500 0.12500 0.75000 1.00000
  Au11 Au 0.62500 0.87500 0.25000 1.00000
  Au12 Au 0.50000 0.50000 0.50000 1.00000
  Au13 Au 0.50000 0.00000 0.00000 1.00000
  Au14 Au 0.00000 0.00000 0.50000 1.00000
  Au15 Au 0.25000 0.37500 0.62500 1.00000
  Au16 Au 0.25000 0.87500 0.12500 1.00000
  Au17 Au 0.00000 0.50000 0.50000 1.00000
  Au18 Au 0.87500 0.25000 0.62500 1.00000
  Au19 Au 0.62500 0.75000 0.87500 1.00000
  Au20 Au 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.71043 0.13680 0.04056 1.00000
  Se2 Se 0.33012 0.54056 0.40376 1.00000
  Se3 Se 0.95944 0.36320 0.28957 1.00000
  Se4 Se 0.54056 0.21043 0.13680 1.00000
  Se5 Se 0.57364 0.71043 0.66988 1.00000
  Se6 Se 0.95944 0.59624 0.16988 1.00000
  Se7 Se 0.33012 0.78957 0.42636 1.00000
  Se8 Se 0.09624 0.92636 0.13680 1.00000
  Se9 Se 0.59624 0.95944 0.66988 1.00000
  Se10 Se 0.71043 0.57364 0.16988 1.00000
  Se11 Se 0.78957 0.45944 0.36320 1.00000
  Se12 Se 0.83012 0.90376 0.04056 1.00000
  Se13 Se 0.13680 0.71043 0.54056 1.00000
  Se14 Se 0.36320 0.40376 0.07364 1.00000
  Se15 Se 0.07364 0.90376 0.36320 1.00000
  Se16 Se 0.42636 0.13680 0.59624 1.00000
  Se17 Se 0.07364 0.16988 0.21043 1.00000
  Se18 Se 0.45944 0.66988 0.09624 1.00000
  Se19 Se 0.83012 0.92636 0.28957 1.00000
  Se20 Se 0.13680 0.42636 0.09624 1.00000
  Se21 Se 0.36320 0.95944 0.78957 1.00000
  Se22 Se 0.59624 0.63680 0.42636 1.00000
  Se23 Se 0.90376 0.83012 0.54056 1.00000
  Se24 Se 0.78957 0.33012 0.92636 1.00000
  Se25 Se 0.40376 0.36320 0.57364 1.00000
  Se26 Se 0.09624 0.16988 0.45944 1.00000
  Se27 Se 0.21043 0.66988 0.07364 1.00000
  Se28 Se 0.16988 0.07364 0.71043 1.00000
  Se29 Se 0.63680 0.04056 0.21043 1.00000
  Se30 Se 0.86320 0.57364 0.90376 1.00000
  Se31 Se 0.54056 0.33012 0.90376 1.00000
  Se32 Se 0.57364 0.86320 0.40376 1.00000
  Se33 Se 0.92636 0.83012 0.78957 1.00000
  Se34 Se 0.92636 0.09624 0.63680 1.00000
  Se35 Se 0.86320 0.28957 0.45944 1.00000
  Se36 Se 0.16988 0.09624 0.95944 1.00000
  Se37 Se 0.63680 0.59624 0.92636 1.00000
  Se38 Se 0.40376 0.04056 0.33012 1.00000
  Se39 Se 0.28957 0.42636 0.83012 1.00000
  Se40 Se 0.21043 0.54056 0.63680 1.00000
  Se41 Se 0.90376 0.07364 0.86320 1.00000
  Se42 Se 0.66988 0.21043 0.57364 1.00000
  Se43 Se 0.45944 0.78957 0.86320 1.00000
  Se44 Se 0.04056 0.40376 0.83012 1.00000
  Se45 Se 0.42636 0.28957 0.33012 1.00000
  Se46 Se 0.04056 0.63680 0.71043 1.00000
  Se47 Se 0.66988 0.45944 0.59624 1.00000
  Se48 Se 0.28957 0.86320 0.95944 1.00000
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