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Pt3Rh2Au

Alexandria ALEX

Alex-ID: agm038524892 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pt3Rh2Au
Alex-ID
agm038524892
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
93.27
ų
Cell a
2.7968
Å
Cell b
2.7968
Å
Cell c
11.9245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3Rh2Au
Pt
3.00 · 50.0%
Rh
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-36.0316
eV
Raw total energy
-36.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1356
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pt3Rh2 PtRh2 PtAu6

Computed at

2025-04-13 17:15:34

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: agm038524892).

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 agm038524892
data_agm038524892
_cell_length_a     2.79678
_cell_length_b     2.79678
_cell_length_c     11.92451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.27338
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.67988 1.00000
  Pt3 Pt 0.00000 0.00000 0.32012 1.00000
  Rh1 Rh 0.50000 0.50000 0.84053 1.00000
  Rh2 Rh 0.50000 0.50000 0.15947 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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