Navigation

HEAS Data Platform · Materials Science Database

Sr2Sn5Au

Alexandria ALEX

Alex-ID: agm006019882 · Space group: I4mm (#107)

Basic Information

Formula
Sr2Sn5Au
Alex-ID
agm006019882
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
265.54
ų
Cell a
6.5481
Å
Cell b
6.5481
Å
Cell c
7.7288
Å
α angle
64.98
°
β angle
64.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sn5Au
Sr
2.00 · 25.0%
Sn
5.00 · 62.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-29.1607
eV
Raw total energy
-29.1607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

SrSn2Au SrSn3

Computed at

2023-09-05 09:15:59

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: agm006019882).

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 agm006019882
data_agm006019882
_cell_length_a     6.54808
_cell_length_b     6.54809
_cell_length_c     7.72877
_cell_angle_alpha  64.97545
_cell_angle_beta   64.97272
_cell_angle_gamma  90.00019
_cell_volume       265.54489
_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
  Sr1 Sr 0.20707 0.70725 0.58547 1.00000
  Sr2 Sr 0.70727 0.20707 0.58548 1.00000
  Sn1 Sn 0.72818 0.72822 0.06883 1.00000
  Sn2 Sn 0.72819 0.20244 0.06950 1.00000
  Sn3 Sn 0.20239 0.72817 0.06956 1.00000
  Sn4 Sn 0.20245 0.20248 0.06960 1.00000
  Sn5 Sn 0.32865 0.32864 0.34337 1.00000
  Au1 Au 0.11879 0.11872 0.76221 1.00000
Get direct link