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Ag2SnAu6

Alexandria ALEX

Alex-ID: agm003484435 · Space group: C2/m (#12)

Basic Information

Formula
Ag2SnAu6
Alex-ID
agm003484435
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.75
ų
Cell a
4.2742
Å
Cell b
5.1048
Å
Cell c
8.9753
Å
α angle
71.95
°
β angle
76.22
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SnAu6
Ag
2.00 · 22.2%
Sn
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0409
eV/atom
Corrected total energy
-29.7376
eV
Raw total energy
-29.7376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1131
eV
DOS at Fermi level
2.6026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

AgAu6 SnAu AgAu

Computed at

2022-02-23 08:48:01.160226

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: agm003484435).

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 agm003484435
data_agm003484435
_cell_length_a     4.27424
_cell_length_b     5.10477
_cell_length_c     8.97531
_cell_angle_alpha  71.94627
_cell_angle_beta   76.22491
_cell_angle_gamma  65.25049
_cell_volume       167.75162
_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 0.32348 0.62156 0.73148 1.00000
  Ag2 Ag 0.67652 0.37844 0.26852 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.66353 0.72776 0.94517 1.00000
  Au2 Au 0.33647 0.27224 0.05483 1.00000
  Au3 Au 0.00670 0.82209 0.16451 1.00000
  Au4 Au 0.33689 0.93909 0.38714 1.00000
  Au5 Au 0.99330 0.17791 0.83549 1.00000
  Au6 Au 0.66311 0.06091 0.61286 1.00000
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