Navigation

HEAS Data Platform · Materials Science Database

AgSnAu3

Alexandria ALEX

Alex-ID: agm005759926 · Space group: C2/c (#15)

Basic Information

Formula
AgSnAu3
Alex-ID
agm005759926
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
192.20
ų
Cell a
5.1724
Å
Cell b
5.2832
Å
Cell c
7.8092
Å
α angle
84.03
°
β angle
70.80
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSnAu3
Ag
2.00 · 20.0%
Sn
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.0559
eV/atom
Corrected total energy
-33.9314
eV
Raw total energy
-33.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0961
eV
DOS at Fermi level
3.2653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5573_spg15

Decomposition

AgAu6 SnAu AgAu

Computed at

2023-07-02 17:31:08.979540

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: agm005759926).

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 agm005759926
data_agm005759926
_cell_length_a     5.17239
_cell_length_b     5.28315
_cell_length_c     7.80922
_cell_angle_alpha  84.02644
_cell_angle_beta   70.79613
_cell_angle_gamma  72.50772
_cell_volume       192.20183
_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 0.85340 0.84294 0.01476 1.00000
  Ag2 Ag 0.55764 0.34572 0.59984 1.00000
  Sn1 Sn 0.35359 0.34320 0.01417 1.00000
  Sn2 Sn 0.05767 0.84575 0.60035 1.00000
  Au1 Au 0.15349 0.34490 0.41076 1.00000
  Au2 Au 0.95538 0.34352 0.80611 1.00000
  Au3 Au 0.65337 0.84507 0.40840 1.00000
  Au4 Au 0.75773 0.34364 0.20616 1.00000
  Au5 Au 0.25751 0.84401 0.20377 1.00000
  Au6 Au 0.45574 0.84526 0.80846 1.00000
Get direct link