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Bi10Pd4Rh

Alexandria ALEX

Alex-ID: agm022690329 · Space group: R-3m (#166)

Basic Information

Formula
Bi10Pd4Rh
Alex-ID
agm022690329
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.67
ų
Cell a
20.1056
Å
Cell b
20.1056
Å
Cell c
20.1056
Å
α angle
13.73
°
β angle
13.73
°
γ angle
13.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi10Pd4Rh
Bi
10.00 · 66.7%
Pd
4.00 · 26.7%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.2422
eV/atom
Corrected total energy
-70.5659
eV
Raw total energy
-70.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Bi2Rh Bi2Pd

Computed at

2025-03-09 07:01:19

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: agm022690329).

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 agm022690329
data_agm022690329
_cell_length_a     20.10559
_cell_length_b     20.10559
_cell_length_c     20.10559
_cell_angle_alpha  13.73472
_cell_angle_beta   13.73472
_cell_angle_gamma  13.73472
_cell_volume       398.67142
_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
  Bi1 Bi 0.04845 0.04845 0.04845 1.00000
  Bi2 Bi 0.84986 0.84986 0.84986 1.00000
  Bi3 Bi 0.44919 0.44919 0.44919 1.00000
  Bi4 Bi 0.65050 0.65050 0.65050 1.00000
  Bi5 Bi 0.25032 0.25032 0.25032 1.00000
  Bi6 Bi 0.34950 0.34950 0.34950 1.00000
  Bi7 Bi 0.15014 0.15014 0.15014 1.00000
  Bi8 Bi 0.74968 0.74968 0.74968 1.00000
  Bi9 Bi 0.95155 0.95155 0.95155 1.00000
  Bi10 Bi 0.55081 0.55081 0.55081 1.00000
  Pd1 Pd 0.60065 0.60065 0.60065 1.00000
  Pd2 Pd 0.20009 0.20009 0.20009 1.00000
  Pd3 Pd 0.79991 0.79991 0.79991 1.00000
  Pd4 Pd 0.39935 0.39935 0.39935 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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