Navigation

HEAS Data Platform · Materials Science Database

Sn3Au5Br12

Alexandria ALEX

Alex-ID: agm001817993 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Sn3Au5Br12
Alex-ID
agm001817993
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,468.83
ų
Cell a
14.7470
Å
Cell b
14.7470
Å
Cell c
14.7470
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3Au5Br12
Sn
12.00 · 15.0%
Au
20.00 · 25.0%
Br
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
-0.2376
eV/atom
Corrected total energy
-212.8888
eV
Raw total energy
-212.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.8332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

SnBr4 Au

Computed at

2021-07-21 02:13:43.530048

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: agm001817993).

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 agm001817993
data_agm001817993
_cell_length_a     14.74702
_cell_length_b     14.74702
_cell_length_c     14.74702
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2468.82923
_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
  Br1 Br 0.71541 0.12774 0.04079 1.00000
  Br2 Br 0.32538 0.54079 0.41305 1.00000
  Br3 Br 0.95921 0.37226 0.28459 1.00000
  Br4 Br 0.54079 0.21541 0.12774 1.00000
  Br5 Br 0.58767 0.71541 0.67462 1.00000
  Br6 Br 0.95921 0.58695 0.17462 1.00000
  Br7 Br 0.32538 0.78459 0.41233 1.00000
  Br8 Br 0.08695 0.91233 0.12774 1.00000
  Br9 Br 0.58695 0.95921 0.67462 1.00000
  Br10 Br 0.71541 0.58767 0.17462 1.00000
  Br11 Br 0.78459 0.45921 0.37226 1.00000
  Br12 Br 0.82538 0.91305 0.04079 1.00000
  Br13 Br 0.12774 0.71541 0.54079 1.00000
  Br14 Br 0.37226 0.41305 0.08767 1.00000
  Br15 Br 0.08767 0.91305 0.37226 1.00000
  Br16 Br 0.41233 0.12774 0.58695 1.00000
  Br17 Br 0.08767 0.17462 0.21541 1.00000
  Br18 Br 0.45921 0.67462 0.08695 1.00000
  Br19 Br 0.82538 0.91233 0.28459 1.00000
  Br20 Br 0.12774 0.41233 0.08695 1.00000
  Br21 Br 0.37226 0.95921 0.78459 1.00000
  Br22 Br 0.58695 0.62774 0.41233 1.00000
  Br23 Br 0.91305 0.82538 0.54079 1.00000
  Br24 Br 0.78459 0.32538 0.91233 1.00000
  Br25 Br 0.41305 0.37226 0.58767 1.00000
  Br26 Br 0.08695 0.17462 0.45921 1.00000
  Br27 Br 0.21541 0.67462 0.08767 1.00000
  Br28 Br 0.17462 0.08767 0.71541 1.00000
  Br29 Br 0.62774 0.04079 0.21541 1.00000
  Br30 Br 0.87226 0.58767 0.91305 1.00000
  Br31 Br 0.54079 0.32538 0.91305 1.00000
  Br32 Br 0.58767 0.87226 0.41305 1.00000
  Br33 Br 0.91233 0.82538 0.78459 1.00000
  Br34 Br 0.91233 0.08695 0.62774 1.00000
  Br35 Br 0.87226 0.28459 0.45921 1.00000
  Br36 Br 0.17462 0.08695 0.95921 1.00000
  Br37 Br 0.62774 0.58695 0.91233 1.00000
  Br38 Br 0.41305 0.04079 0.32538 1.00000
  Br39 Br 0.28459 0.41233 0.82538 1.00000
  Br40 Br 0.21541 0.54079 0.62774 1.00000
  Br41 Br 0.91305 0.08767 0.87226 1.00000
  Br42 Br 0.67462 0.21541 0.58767 1.00000
  Br43 Br 0.45921 0.78459 0.87226 1.00000
  Br44 Br 0.04079 0.41305 0.82538 1.00000
  Br45 Br 0.41233 0.28459 0.32538 1.00000
  Br46 Br 0.04079 0.62774 0.71541 1.00000
  Br47 Br 0.67462 0.45921 0.58695 1.00000
  Br48 Br 0.28459 0.87226 0.95921 1.00000
Get direct link