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RbPtAu2

Alexandria ALEX

Alex-ID: agm005776096 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
RbPtAu2
Alex-ID
agm005776096
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.03
ų
Cell a
4.7298
Å
Cell b
6.1644
Å
Cell c
8.2669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPtAu2
Rb
2.00 · 25.0%
Pt
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-28.4957
eV
Raw total energy
-28.4957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6776_spg35

Decomposition

RbPt2 Rb3Au7 Pt

Computed at

2023-07-13 08:42:22.132012

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: agm005776096).

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 agm005776096
data_agm005776096
_cell_length_a     4.72984
_cell_length_b     6.16437
_cell_length_c     8.26687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.03302
_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 0.50000 0.99641 0.00000 1.00000
  Rb2 Rb 0.00000 0.00359 0.50000 1.00000
  Pt1 Pt 0.50000 0.50322 0.50000 1.00000
  Pt2 Pt 0.00000 0.49678 0.00000 1.00000
  Au1 Au 0.00000 0.50293 0.66882 1.00000
  Au2 Au 0.50000 0.49707 0.83118 1.00000
  Au3 Au 0.00000 0.50293 0.33118 1.00000
  Au4 Au 0.50000 0.49707 0.16882 1.00000
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