Navigation

HEAS Data Platform · Materials Science Database

Ag2SnAu

Alexandria ALEX

Alex-ID: agm005653829 · Space group: I-4m2 (#119)

Basic Information

Formula
Ag2SnAu
Alex-ID
agm005653829
Elements
3
Sites
4
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
78.29
ų
Cell a
4.4237
Å
Cell b
5.0786
Å
Cell c
4.4239
Å
α angle
115.82
°
β angle
90.00
°
γ angle
115.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SnAu
Ag
2.00 · 50.0%
Sn
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.0385
eV/atom
Corrected total energy
-13.1366
eV
Raw total energy
-13.1366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7018_spg12

Decomposition

SnAu Ag

Computed at

2023-07-11 18:06:52.064472

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: agm005653829).

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 agm005653829
data_agm005653829
_cell_length_a     4.42366
_cell_length_b     5.07857
_cell_length_c     4.42389
_cell_angle_alpha  115.82277
_cell_angle_beta   90.00002
_cell_angle_gamma  115.81862
_cell_volume       78.29381
_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
  Ag1 Ag 0.99992 0.99985 0.99994 1.00000
  Ag2 Ag 0.75008 0.50017 0.25008 1.00000
  Sn1 Sn 0.50012 0.00024 0.50007 1.00000
  Au1 Au 0.24987 0.49974 0.74991 1.00000
Get direct link