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Rb4Pt

Alexandria ALEX

Alex-ID: agm005545372 · Space group: P4/mcc (#124)

Basic Information

Formula
Rb4Pt
Alex-ID
agm005545372
Elements
2
Sites
10
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
626.93
ų
Cell a
8.2910
Å
Cell b
8.6958
Å
Cell c
8.6956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Pt
Rb
8.00 · 80.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
0.0698
eV/atom
Corrected total energy
-19.2189
eV
Raw total energy
-19.2189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
5.1936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_508_spg124

Decomposition

RbPt2 Rb

Computed at

2023-05-29 01:49:32.139604

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: agm005545372).

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 agm005545372
data_agm005545372
_cell_length_a     8.29102
_cell_length_b     8.69578
_cell_length_c     8.69562
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99672
_cell_angle_gamma  90.00000
_cell_volume       626.92743
_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 0.50001 0.65876 0.22932 1.00000
  Rb2 Rb 0.99999 0.65874 0.77064 1.00000
  Rb3 Rb 0.00001 0.77058 0.34132 1.00000
  Rb4 Rb 0.49999 0.77062 0.65870 1.00000
  Rb5 Rb 0.99999 0.22942 0.65868 1.00000
  Rb6 Rb 0.50001 0.22938 0.34130 1.00000
  Rb7 Rb 0.00002 0.34126 0.22936 1.00000
  Rb8 Rb 0.49999 0.34124 0.77068 1.00000
  Pt1 Pt 0.75000 0.50000 0.50000 1.00000
  Pt2 Pt 0.25000 0.50000 0.50000 1.00000
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