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Rb4Cd12PdPt3

Alexandria ALEX

Alex-ID: agm043232125 · Space group: Im-3m (#229)

Basic Information

Formula
Rb4Cd12PdPt3
Alex-ID
agm043232125
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
611.68
ų
Cell a
9.2622
Å
Cell b
9.2622
Å
Cell c
9.2622
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Cd12PdPt3
Rb
4.00 · 20.0%
Cd
12.00 · 60.0%
Pd
1.00 · 5.0%
Pt
3.00 · 15.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.2201
eV/atom
Corrected total energy
-42.8118
eV
Raw total energy
-42.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

Rb2Cd3 Rb3Cd16 RbCd3Pt CdPd

Computed at

2024-10-26 00:26:58.516709

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: agm043232125).

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 agm043232125
data_agm043232125
_cell_length_a     9.26225
_cell_length_b     9.26225
_cell_length_c     9.26225
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       611.68441
_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 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75022 0.75022 0.00000 1.00000
  Cd3 Cd 0.24978 0.24978 0.00000 1.00000
  Cd4 Cd 0.75000 0.25000 0.50000 1.00000
  Cd5 Cd 0.24978 0.00000 0.24978 1.00000
  Cd6 Cd 0.75022 0.00000 0.75022 1.00000
  Cd7 Cd 0.25000 0.50000 0.75000 1.00000
  Cd8 Cd 0.75000 0.50000 0.25000 1.00000
  Cd9 Cd 0.50000 0.75000 0.25000 1.00000
  Cd10 Cd 0.00000 0.75022 0.75022 1.00000
  Cd11 Cd 0.50000 0.25000 0.75000 1.00000
  Cd12 Cd 0.00000 0.24978 0.24978 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
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