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Ag5Sn2Au5

Alexandria ALEX

Alex-ID: agm005663685 · Space group: C2/m (#12)

Basic Information

Formula
Ag5Sn2Au5
Alex-ID
agm005663685
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.76
ų
Cell a
4.2435
Å
Cell b
6.8290
Å
Cell c
8.7748
Å
α angle
71.91
°
β angle
76.01
°
γ angle
71.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Sn2Au5
Ag
5.00 · 41.7%
Sn
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0526
eV/atom
Corrected total energy
-39.2799
eV
Raw total energy
-39.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
3.1394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Ag2Au SnAu AgAu

Computed at

2023-06-18 20:30:24.442341

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: agm005663685).

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 agm005663685
data_agm005663685
_cell_length_a     4.24354
_cell_length_b     6.82900
_cell_length_c     8.77476
_cell_angle_alpha  71.91078
_cell_angle_beta   76.00698
_cell_angle_gamma  71.89858
_cell_volume       226.76183
_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 0.82816 0.83996 0.50372 1.00000
  Ag2 Ag 0.24611 0.75963 0.74815 1.00000
  Ag3 Ag 0.75389 0.24037 0.25185 1.00000
  Ag4 Ag 0.17184 0.16004 0.49628 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.91441 0.41553 0.75565 1.00000
  Sn2 Sn 0.08559 0.58447 0.24435 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.33411 0.32413 0.00766 1.00000
  Au3 Au 0.41632 0.91362 0.25374 1.00000
  Au4 Au 0.58368 0.08638 0.74626 1.00000
  Au5 Au 0.66589 0.67587 0.99234 1.00000
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