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Rb4PtAu8

Alexandria ALEX

Alex-ID: agm098023698 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb4PtAu8
Alex-ID
agm098023698
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
434.18
ų
Cell a
9.4094
Å
Cell b
9.4094
Å
Cell c
5.6626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PtAu8
Rb
4.00 · 30.8%
Pt
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-38.0758
eV
Raw total energy
-38.0758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Rb2Au3 RbPt2 Rb3Au7

Computed at

2025-06-18 04:25:28

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: agm098023698).

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 agm098023698
data_agm098023698
_cell_length_a     9.40937
_cell_length_b     9.40937
_cell_length_c     5.66259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       434.17667
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.16870 0.33740 0.50000 1.00000
  Au2 Au 0.16870 0.83130 0.50000 1.00000
  Au3 Au 0.66667 0.33333 0.50000 1.00000
  Au4 Au 0.66260 0.83130 0.50000 1.00000
  Au5 Au 0.33740 0.16870 0.50000 1.00000
  Au6 Au 0.33333 0.66667 0.50000 1.00000
  Au7 Au 0.83130 0.16870 0.50000 1.00000
  Au8 Au 0.83130 0.66260 0.50000 1.00000
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