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Rb2Sn2Pd3

Alexandria ALEX

Alex-ID: agm009690823 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Sn2Pd3
Alex-ID
agm009690823
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.42
ų
Cell a
7.2560
Å
Cell b
7.2560
Å
Cell c
9.1212
Å
α angle
51.01
°
β angle
51.01
°
γ angle
36.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sn2Pd3
Rb
2.00 · 28.6%
Sn
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.3478
eV/atom
Corrected total energy
-27.9542
eV
Raw total energy
-27.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
1.3337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_105_spg12

Decomposition

RbSnPd SnPd2 Rb

Computed at

2024-03-07 14:17:29.197087

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: agm009690823).

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 agm009690823
data_agm009690823
_cell_length_a     7.25599
_cell_length_b     7.25599
_cell_length_c     9.12115
_cell_angle_alpha  51.01129
_cell_angle_beta   51.01129
_cell_angle_gamma  36.59954
_cell_volume       214.42373
_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 0.82622 0.82622 0.74669 1.00000
  Rb2 Rb 0.17378 0.17378 0.25331 1.00000
  Sn1 Sn 0.91298 0.91298 0.22609 1.00000
  Sn2 Sn 0.08702 0.08702 0.77392 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.66568 0.66568 0.57842 1.00000
  Pd3 Pd 0.33432 0.33432 0.42158 1.00000
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