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Ag2PtAu3

Alexandria ALEX

Alex-ID: agm005663182 · Space group: Cmmm (#65)

Basic Information

Formula
Ag2PtAu3
Alex-ID
agm005663182
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.72
ų
Cell a
4.1806
Å
Cell b
6.6315
Å
Cell c
7.9711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PtAu3
Ag
4.00 · 33.3%
Pt
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-0.0082
eV/atom
Corrected total energy
-43.3441
eV
Raw total energy
-43.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
3.1777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ag3Pt2 AgAu6

Computed at

2023-08-07 02:15:06.187762

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: agm005663182).

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 agm005663182
data_agm005663182
_cell_length_a     4.18058
_cell_length_b     6.63151
_cell_length_c     7.97110
_cell_angle_alpha  89.99994
_cell_angle_beta   89.99982
_cell_angle_gamma  71.62677
_cell_volume       209.72176
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.33448 0.33103 0.50000 1.00000
  Ag4 Ag 0.66552 0.66897 0.50000 1.00000
  Pt1 Pt 0.33088 0.33824 1.00000 1.00000
  Pt2 Pt 0.66912 0.66176 0.00000 1.00000
  Au1 Au 0.83254 0.33497 0.75398 1.00000
  Au2 Au 0.49997 1.00000 0.24361 1.00000
  Au3 Au 0.16746 0.66503 0.24602 1.00000
  Au4 Au 0.83248 0.33497 0.24602 1.00000
  Au5 Au 0.16752 0.66503 0.75398 1.00000
  Au6 Au 0.50003 0.00000 0.75639 1.00000
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