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RbAg3Pd2

Alexandria ALEX

Alex-ID: agm005702783 · Space group: Cmcm (#63)

Basic Information

Formula
RbAg3Pd2
Alex-ID
agm005702783
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.04
ų
Cell a
5.5260
Å
Cell b
7.2760
Å
Cell c
7.2760
Å
α angle
102.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAg3Pd2
Rb
2.00 · 16.7%
Ag
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-39.7033
eV
Raw total energy
-39.7033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0416
eV
DOS at Fermi level
4.9187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Ag2Pd AgPd Rb

Computed at

2023-08-24 11:58:43.954943

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: agm005702783).

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 agm005702783
data_agm005702783
_cell_length_a     5.52601
_cell_length_b     7.27603
_cell_length_c     7.27603
_cell_angle_alpha  102.10718
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.04334
_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 0.25000 0.33653 0.33653 1.00000
  Rb2 Rb 0.75000 0.66347 0.66347 1.00000
  Ag1 Ag 0.75000 0.46901 0.05470 1.00000
  Ag2 Ag 0.75000 0.05470 0.46901 1.00000
  Ag3 Ag 0.25000 0.53099 0.94530 1.00000
  Ag4 Ag 0.75000 0.06858 0.06858 1.00000
  Ag5 Ag 0.25000 0.93142 0.93142 1.00000
  Ag6 Ag 0.25000 0.94530 0.53099 1.00000
  Pd1 Pd 0.50000 0.79364 0.20636 1.00000
  Pd2 Pd 0.00000 0.79364 0.20636 1.00000
  Pd3 Pd 0.00000 0.20636 0.79364 1.00000
  Pd4 Pd 0.50000 0.20636 0.79364 1.00000
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