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Ag5(PtAu6)2

Alexandria ALEX

Alex-ID: agm005674538 · Space group: Immm (#71)

Basic Information

Formula
Ag5(PtAu6)2
Alex-ID
agm005674538
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.95
ų
Cell a
4.7317
Å
Cell b
9.3996
Å
Cell c
9.3996
Å
α angle
60.55
°
β angle
75.30
°
γ angle
75.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(PtAu6)2
Ag
5.00 · 26.3%
Pt
2.00 · 10.5%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-65.3113
eV
Raw total energy
-65.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

Ag3Pt2 AgAu6

Computed at

2023-06-23 02:02:14.940152

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: agm005674538).

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 agm005674538
data_agm005674538
_cell_length_a     4.73173
_cell_length_b     9.39964
_cell_length_c     9.39964
_cell_angle_alpha  60.54600
_cell_angle_beta   75.29729
_cell_angle_gamma  75.29729
_cell_volume       347.95443
_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 0.30047 0.19823 0.19823 1.00000
  Ag2 Ag 0.70023 0.29798 0.29798 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.29977 0.70202 0.70202 1.00000
  Ag5 Ag 0.69953 0.80177 0.80177 1.00000
  Pt1 Pt 1.00000 0.24617 0.75383 1.00000
  Pt2 Pt 0.00000 0.75383 0.24617 1.00000
  Au1 Au 0.09979 0.90098 0.90098 1.00000
  Au2 Au 0.19692 0.54929 0.05706 1.00000
  Au3 Au 0.19692 0.05706 0.54929 1.00000
  Au4 Au 0.59465 0.64321 0.16774 1.00000
  Au5 Au 0.59465 0.16774 0.64321 1.00000
  Au6 Au 0.08957 0.40841 0.40841 1.00000
  Au7 Au 0.91043 0.59159 0.59159 1.00000
  Au8 Au 0.40535 0.35679 0.83226 1.00000
  Au9 Au 0.40535 0.83226 0.35679 1.00000
  Au10 Au 0.80308 0.45071 0.94294 1.00000
  Au11 Au 0.80308 0.94294 0.45071 1.00000
  Au12 Au 0.90021 0.09902 0.09902 1.00000
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