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Rb2Cd(In4Pd)3

Alexandria ALEX

Alex-ID: agm004499017 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Cd(In4Pd)3
Alex-ID
agm004499017
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
599.42
ų
Cell a
8.8302
Å
Cell b
8.8302
Å
Cell c
8.8302
Å
α angle
71.32
°
β angle
71.32
°
γ angle
71.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd(In4Pd)3
Rb
2.00 · 11.1%
Cd
1.00 · 5.6%
In
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-52.3280
eV
Raw total energy
-52.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0801
eV
DOS at Fermi level
11.1175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

RbCd11 RbIn4 In7Pd3 Rb8In11

Computed at

2022-06-20 22:56:23.758136

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: agm004499017).

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 agm004499017
data_agm004499017
_cell_length_a     8.83016
_cell_length_b     8.83016
_cell_length_c     8.83016
_cell_angle_alpha  71.31998
_cell_angle_beta   71.31998
_cell_angle_gamma  71.31998
_cell_volume       599.41989
_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 0.59348 0.59348 0.59348 1.00000
  Rb2 Rb 0.40652 0.40652 0.40652 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25158 0.25158 0.91316 1.00000
  In2 In 0.86068 0.86068 0.36598 1.00000
  In3 In 0.36598 0.86068 0.86068 1.00000
  In4 In 0.91316 0.25158 0.25158 1.00000
  In5 In 0.86068 0.36598 0.86068 1.00000
  In6 In 0.25158 0.91316 0.25158 1.00000
  In7 In 0.74842 0.74842 0.08684 1.00000
  In8 In 0.13932 0.13932 0.63402 1.00000
  In9 In 0.63402 0.13932 0.13932 1.00000
  In10 In 0.08684 0.74842 0.74842 1.00000
  In11 In 0.13932 0.63402 0.13932 1.00000
  In12 In 0.74842 0.08684 0.74842 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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