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RbBi3Pd2

Alexandria ALEX

Alex-ID: agm071731069 · Space group: P6/mmm (#191)

Basic Information

Formula
RbBi3Pd2
Alex-ID
agm071731069
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
174.09
ų
Cell a
6.8230
Å
Cell b
6.8230
Å
Cell c
4.3182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBi3Pd2
Rb
1.00 · 16.7%
Bi
3.00 · 50.0%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-24.4744
eV
Raw total energy
-24.4744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

RbBi2 BiPd Rb2Bi2Pd

Computed at

2024-09-13 13:44:09.657477

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: agm071731069).

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 agm071731069
data_agm071731069
_cell_length_a     6.82296
_cell_length_b     6.82296
_cell_length_c     4.31818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.09158
_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
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.00000 1.00000
  Pd2 Pd 0.33333 0.66667 0.00000 1.00000
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