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Ag(SnAu3)2

Alexandria ALEX

Alex-ID: agm005667153 · Space group: Amm2 (#38)

Basic Information

Formula
Ag(SnAu3)2
Alex-ID
agm005667153
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
189.46
ų
Cell a
4.5840
Å
Cell b
7.6849
Å
Cell c
7.6849
Å
α angle
135.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(SnAu3)2
Ag
1.00 · 11.1%
Sn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-30.5047
eV
Raw total energy
-30.5047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1756_spg38

Decomposition

AgAu6 SnAu AgAu

Computed at

2023-07-06 10:23:47.384566

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: agm005667153).

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 agm005667153
data_agm005667153
_cell_length_a     4.58403
_cell_length_b     7.68489
_cell_length_c     7.68489
_cell_angle_alpha  135.58657
_cell_angle_beta   89.99941
_cell_angle_gamma  89.99942
_cell_volume       189.45937
_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 0.50000 0.92802 0.92802 1.00000
  Sn1 Sn 0.99999 0.78495 0.40593 1.00000
  Sn2 Sn 0.99999 0.40593 0.78495 1.00000
  Au1 Au 0.50001 0.40279 0.40279 1.00000
  Au2 Au 0.50000 0.48172 0.06606 1.00000
  Au3 Au 0.50000 0.06606 0.48172 1.00000
  Au4 Au 0.00000 0.67434 0.67434 1.00000
  Au5 Au 0.00000 0.22759 0.02855 1.00000
  Au6 Au 0.00000 0.02855 0.22759 1.00000
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