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Cs2Rb6PdPt

Alexandria ALEX

Alex-ID: agm013483695 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2Rb6PdPt
Alex-ID
agm013483695
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
644.92
ų
Cell a
9.6978
Å
Cell b
9.6978
Å
Cell c
9.6978
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb6PdPt
Cs
2.00 · 20.0%
Rb
6.00 · 60.0%
Pd
1.00 · 10.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
0.0958
eV/atom
Corrected total energy
-17.8410
eV
Raw total energy
-17.8410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs2Pt3 Cs2Pd2Pt Cs Rb

Computed at

2024-07-13 04:59:52.117532

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: agm013483695).

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 agm013483695
data_agm013483695
_cell_length_a     9.69783
_cell_length_b     9.69783
_cell_length_c     9.69783
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       644.92425
_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
  Cs1 Cs 0.25000 0.25000 0.25000 1.00000
  Cs2 Cs 0.75000 0.75000 0.75000 1.00000
  Rb1 Rb 0.25386 0.74614 0.74614 1.00000
  Rb2 Rb 0.25386 0.25386 0.74614 1.00000
  Rb3 Rb 0.74614 0.25386 0.25386 1.00000
  Rb4 Rb 0.25386 0.74614 0.25386 1.00000
  Rb5 Rb 0.74614 0.74614 0.25386 1.00000
  Rb6 Rb 0.74614 0.25386 0.74614 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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