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Rb4Pt5

Alexandria ALEX

Alex-ID: agm005503144 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb4Pt5
Alex-ID
agm005503144
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
345.59
ų
Cell a
10.9941
Å
Cell b
10.9941
Å
Cell c
10.9941
Å
α angle
91.00
°
β angle
91.00
°
γ angle
164.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Pt5
Rb
4.00 · 44.4%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6861
eV/atom
Formation energy
0.5324
eV/atom
Corrected total energy
-29.5192
eV
Raw total energy
-29.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.4491
Total magnetisation
0.2501
μB

Additional Information

Prototype ID

A4B5_112_spg139

Decomposition

RbPt2 Rb

Computed at

2023-03-20 09:28:36.640829

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: agm005503144).

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 agm005503144
data_agm005503144
_cell_length_a     10.99406
_cell_length_b     10.99406
_cell_length_c     10.99406
_cell_angle_alpha  91.00371
_cell_angle_beta   91.00371
_cell_angle_gamma  164.78888
_cell_volume       345.59016
_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 0.21025 0.21025 1.00000
  Rb2 Rb 0.00000 0.78975 0.78975 1.00000
  Rb3 Rb 0.21025 0.00000 0.21025 1.00000
  Rb4 Rb 0.78975 0.00000 0.78975 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.29950 0.29950 0.59900 1.00000
  Pt3 Pt 0.29950 0.70050 0.00000 1.00000
  Pt4 Pt 0.70050 0.29950 0.00000 1.00000
  Pt5 Pt 0.70050 0.70050 0.40100 1.00000
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