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Rb3In2Pd7

Alexandria ALEX

Alex-ID: agm024846544 · Space group: R-3m (#166)

Basic Information

Formula
Rb3In2Pd7
Alex-ID
agm024846544
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.66
ų
Cell a
9.3464
Å
Cell b
9.3464
Å
Cell c
9.3464
Å
α angle
37.52
°
β angle
37.52
°
γ angle
37.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3In2Pd7
Rb
3.00 · 25.0%
In
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-47.0207
eV
Raw total energy
-47.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

InPd4 InPd3 Rb

Computed at

2025-05-17 09:48:21

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: agm024846544).

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 agm024846544
data_agm024846544
_cell_length_a     9.34644
_cell_length_b     9.34644
_cell_length_c     9.34644
_cell_angle_alpha  37.52383
_cell_angle_beta   37.52383
_cell_angle_gamma  37.52383
_cell_volume       271.66260
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.14037 0.14037 0.14037 1.00000
  Rb3 Rb 0.85963 0.85963 0.85963 1.00000
  In1 In 0.33208 0.33208 0.33208 1.00000
  In2 In 0.66792 0.66792 0.66792 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.08789 0.57571 0.57571 1.00000
  Pd3 Pd 0.57571 0.57571 0.08789 1.00000
  Pd4 Pd 0.57571 0.08789 0.57571 1.00000
  Pd5 Pd 0.91211 0.42429 0.42429 1.00000
  Pd6 Pd 0.42429 0.91211 0.42429 1.00000
  Pd7 Pd 0.42429 0.42429 0.91211 1.00000
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