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Rb5(AsPt)3

Alexandria ALEX

Alex-ID: agm008292656 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Rb5(AsPt)3
Alex-ID
agm008292656
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
402.64
ų
Cell a
4.2167
Å
Cell b
10.6249
Å
Cell c
10.5807
Å
α angle
60.60
°
β angle
89.89
°
γ angle
78.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(AsPt)3
Rb
5.00 · 45.5%
As
3.00 · 27.3%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-41.0678
eV
Raw total energy
-41.0678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
3.0255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_77_spg44

Decomposition

RbAsPt Rb2AsPt

Computed at

2024-03-10 02:21:38.548048

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: agm008292656).

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 agm008292656
data_agm008292656
_cell_length_a     4.21672
_cell_length_b     10.62493
_cell_length_c     10.58071
_cell_angle_alpha  60.59817
_cell_angle_beta   89.89082
_cell_angle_gamma  78.77410
_cell_volume       402.64115
_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 0.78395 0.68957 0.64503 1.00000
  Rb2 Rb 0.48393 0.31175 0.34493 1.00000
  Rb3 Rb 0.13464 0.00140 0.24318 1.00000
  Rb4 Rb 0.99863 0.28360 0.72194 1.00000
  Rb5 Rb 0.27758 0.71600 0.99907 1.00000
  As1 As 0.63796 0.99781 0.70800 1.00000
  As2 As 0.80385 0.65938 0.30268 1.00000
  As3 As 0.93469 0.41144 0.01808 1.00000
  Pt1 Pt 0.13816 0.99811 0.60750 1.00000
  Pt2 Pt 0.47647 0.32645 0.99315 1.00000
  Pt3 Pt 0.33014 0.60449 0.41644 1.00000
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