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Rb2PtAu3

Alexandria ALEX

Alex-ID: agm034164176 · Space group: R-3m (#166)

Basic Information

Formula
Rb2PtAu3
Alex-ID
agm034164176
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.93
ų
Cell a
5.7786
Å
Cell b
5.7786
Å
Cell c
5.7786
Å
α angle
62.13
°
β angle
62.13
°
γ angle
62.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PtAu3
Rb
2.00 · 33.3%
Pt
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.1700
eV/atom
Corrected total energy
-18.8750
eV
Raw total energy
-18.8750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Rb2Au3 RbPt2 Rb3Au7

Computed at

2025-04-14 06:03:11

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: agm034164176).

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 agm034164176
data_agm034164176
_cell_length_a     5.77859
_cell_length_b     5.77859
_cell_length_c     5.77859
_cell_angle_alpha  62.12754
_cell_angle_beta   62.12754
_cell_angle_gamma  62.12754
_cell_volume       142.92989
_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
  Rb1 Rb 0.37461 0.37461 0.37461 1.00000
  Rb2 Rb 0.62539 0.62539 0.62539 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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