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Ag(PtAu2)4

Alexandria ALEX

Alex-ID: agm097985263 · Space group: P1 (#1)

Basic Information

Formula
Ag(PtAu2)4
Alex-ID
agm097985263
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.17
ų
Cell a
4.9323
Å
Cell b
7.5831
Å
Cell c
7.6413
Å
α angle
120.34
°
β angle
84.23
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(PtAu2)4
Ag
1.00 · 7.7%
Pt
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
0.0836
eV/atom
Corrected total energy
-52.3357
eV
Raw total energy
-52.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1207_spg8

Decomposition

PtAu6 AgAu6 Pt

Computed at

2025-06-02 03:44:08

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: agm097985263).

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 agm097985263
data_agm097985263
_cell_length_a     4.93230
_cell_length_b     7.58314
_cell_length_c     7.64127
_cell_angle_alpha  120.34188
_cell_angle_beta   84.22586
_cell_angle_gamma  107.91793
_cell_volume       234.16751
_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 0.79590 0.95573 0.09322 1.00000
  Pt1 Pt 0.81656 0.24635 0.95889 1.00000
  Pt2 Pt 0.80822 0.10346 0.53354 1.00000
  Pt3 Pt 0.30761 0.59576 0.02239 1.00000
  Pt4 Pt 0.80940 0.38133 0.38284 1.00000
  Au1 Au 0.30621 0.02206 0.30733 1.00000
  Au2 Au 0.31178 0.16421 0.74816 1.00000
  Au3 Au 0.30181 0.74014 0.45582 1.00000
  Au4 Au 0.31013 0.46228 0.60328 1.00000
  Au5 Au 0.31049 0.30048 0.16501 1.00000
  Au6 Au 0.81754 0.53645 0.81265 1.00000
  Au7 Au 0.80501 0.67098 0.23914 1.00000
  Au8 Au 0.79934 0.82076 0.67771 1.00000
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