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Ag6PtAu12

Alexandria ALEX

Alex-ID: agm006116514 · Space group: R-3 (#148)

Basic Information

Formula
Ag6PtAu12
Alex-ID
agm006116514
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
338.81
ų
Cell a
7.7540
Å
Cell b
7.7540
Å
Cell c
7.7540
Å
α angle
110.88
°
β angle
110.88
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6PtAu12
Ag
6.00 · 31.6%
Pt
1.00 · 5.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-62.8696
eV
Raw total energy
-62.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Ag3Pt2 AgAu6 AgAu

Computed at

2023-08-25 12:37:37.192883

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: agm006116514).

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 agm006116514
data_agm006116514
_cell_length_a     7.75396
_cell_length_b     7.75396
_cell_length_c     7.75396
_cell_angle_alpha  110.88418
_cell_angle_beta   110.88418
_cell_angle_gamma  110.88419
_cell_volume       338.80859
_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 0.21162 0.31516 0.47286 1.00000
  Ag2 Ag 0.68484 0.52714 0.78838 1.00000
  Ag3 Ag 0.52714 0.78838 0.68484 1.00000
  Ag4 Ag 0.78838 0.68484 0.52714 1.00000
  Ag5 Ag 0.31516 0.47286 0.21162 1.00000
  Ag6 Ag 0.47286 0.21162 0.31516 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.36828 0.05259 0.57961 1.00000
  Au2 Au 0.05259 0.57961 0.36828 1.00000
  Au3 Au 0.57961 0.36828 0.05259 1.00000
  Au4 Au 0.63172 0.94741 0.42039 1.00000
  Au5 Au 0.94741 0.42039 0.63172 1.00000
  Au6 Au 0.42039 0.63172 0.94741 1.00000
  Au7 Au 0.10742 0.15616 0.74099 1.00000
  Au8 Au 0.25901 0.89258 0.84384 1.00000
  Au9 Au 0.84384 0.25901 0.89258 1.00000
  Au10 Au 0.89258 0.84384 0.25901 1.00000
  Au11 Au 0.74099 0.10742 0.15616 1.00000
  Au12 Au 0.15616 0.74099 0.10742 1.00000
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