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Rb2Pt2Au

Alexandria ALEX

Alex-ID: agm014010302 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Pt2Au
Alex-ID
agm014010302
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.98
ų
Cell a
10.7866
Å
Cell b
10.7866
Å
Cell c
10.7866
Å
α angle
24.98
°
β angle
24.98
°
γ angle
24.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pt2Au
Rb
2.00 · 40.0%
Pt
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.1488
eV/atom
Corrected total energy
-18.1323
eV
Raw total energy
-18.1323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5580
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_4041_spg12

Decomposition

RbPt2 RbAu

Computed at

2025-03-09 05:42:31

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: agm014010302).

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 agm014010302
data_agm014010302
_cell_length_a     10.78658
_cell_length_b     10.78658
_cell_length_c     10.78658
_cell_angle_alpha  24.98496
_cell_angle_beta   24.98496
_cell_angle_gamma  24.98496
_cell_volume       196.97561
_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 0.57411 0.57411 0.57411 1.00000
  Rb2 Rb 0.42589 0.42589 0.42589 1.00000
  Pt1 Pt 0.32867 0.32867 0.32867 1.00000
  Pt2 Pt 0.67133 0.67133 0.67133 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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