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Ag4Pt5Au2

Alexandria ALEX

Alex-ID: agm005676302 · Space group: C2/m (#12)

Basic Information

Formula
Ag4Pt5Au2
Alex-ID
agm005676302
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.46
ų
Cell a
2.7700
Å
Cell b
7.8475
Å
Cell c
14.0124
Å
α angle
137.53
°
β angle
95.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Pt5Au2
Ag
4.00 · 36.4%
Pt
5.00 · 45.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2871
eV/atom
Formation energy
0.2509
eV/atom
Corrected total energy
-45.6397
eV
Raw total energy
-45.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
11.9845
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_471_spg12

Decomposition

Ag3Pt2 AgAu6 Pt

Computed at

2023-06-21 09:38:33.994874

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: agm005676302).

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 agm005676302
data_agm005676302
_cell_length_a     2.77002
_cell_length_b     7.84750
_cell_length_c     14.01244
_cell_angle_alpha  137.52842
_cell_angle_beta   95.67294
_cell_angle_gamma  89.99965
_cell_volume       203.45643
_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 0.12227 0.20499 0.24454 1.00000
  Ag2 Ag 0.00264 0.32861 0.00531 1.00000
  Ag3 Ag 0.87773 0.79501 0.75546 1.00000
  Ag4 Ag 0.99736 0.67139 0.99469 1.00000
  Pt1 Pt 0.86842 0.13767 0.73682 1.00000
  Pt2 Pt 0.13158 0.86233 0.26318 1.00000
  Pt3 Pt 0.75280 0.65669 0.50560 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.24720 0.34331 0.49440 1.00000
  Au1 Au 0.63567 0.56579 0.27135 1.00000
  Au2 Au 0.36433 0.43421 0.72865 1.00000
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