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RbSiPd

Alexandria ALEX

Alex-ID: agm017279508 · Space group: P-1 (#2)

Basic Information

Formula
RbSiPd
Alex-ID
agm017279508
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.61
ų
Cell a
4.5734
Å
Cell b
4.5724
Å
Cell c
10.3762
Å
α angle
92.27
°
β angle
91.34
°
γ angle
102.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSiPd
Rb
2.00 · 33.3%
Si
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.3557
eV/atom
Corrected total energy
-25.3007
eV
Raw total energy
-25.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1738
eV
DOS at Fermi level
3.2903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12736_spg2

Decomposition

SiPd Rb

Computed at

2024-09-13 13:04:56.617501

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: agm017279508).

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 agm017279508
data_agm017279508
_cell_length_a     4.57341
_cell_length_b     4.57236
_cell_length_c     10.37622
_cell_angle_alpha  92.26748
_cell_angle_beta   91.33992
_cell_angle_gamma  102.43435
_cell_volume       211.61105
_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 0.72313 0.73676 0.28609 1.00000
  Rb2 Rb 0.27687 0.26324 0.71391 1.00000
  Si1 Si 0.18889 0.19084 0.06623 1.00000
  Si2 Si 0.81111 0.80916 0.93377 1.00000
  Pd1 Pd 0.70153 0.29871 0.00017 1.00000
  Pd2 Pd 0.29847 0.70129 0.99983 1.00000
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