Navigation

HEAS Data Platform · Materials Science Database

Sn2AuBr

Alexandria ALEX

Alex-ID: agm002804673 · Space group: I-42d (#122)

Basic Information

Formula
Sn2AuBr
Alex-ID
agm002804673
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
286.90
ų
Cell a
6.4960
Å
Cell b
6.4960
Å
Cell c
8.2051
Å
α angle
66.68
°
β angle
66.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2AuBr
Au
2.00 · 25.0%
Sn
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3306
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-26.3283
eV
Raw total energy
-26.3283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Sn2Au SnAu SnBr2

Computed at

2016-12-19 02:47:37

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: agm002804673).

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 agm002804673
data_agm002804673
_cell_length_a     6.49598
_cell_length_b     6.49598
_cell_length_c     8.20510
_cell_angle_alpha  66.68099
_cell_angle_beta   66.68099
_cell_angle_gamma  90.00000
_cell_volume       286.89716
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.68482 0.12500 0.25000 1.00000
  Sn2 Sn 0.06518 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.31518 0.75000 1.00000
  Sn4 Sn 0.87500 0.93482 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
Get direct link