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Ba3Pd2Rh3

Alexandria ALEX

Alex-ID: agm009707668 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3Pd2Rh3
Alex-ID
agm009707668
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
403.64
ų
Cell a
5.9990
Å
Cell b
5.9990
Å
Cell c
15.4400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pd2Rh3
Ba
6.00 · 37.5%
Pd
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-77.7872
eV
Raw total energy
-77.7872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.0901
Total magnetisation
-0.0095
μB

Additional Information

Prototype ID

A2B3C3_193_spg63

Decomposition

BaPd Rh BaRh

Computed at

2024-03-31 22:02:41

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: agm009707668).

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 agm009707668
data_agm009707668
_cell_length_a     5.99895
_cell_length_b     5.99895
_cell_length_c     15.43996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.41173
_cell_volume       403.63911
_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
  Ba1 Ba 0.09639 0.90361 0.38751 1.00000
  Ba2 Ba 0.90361 0.09639 0.88751 1.00000
  Ba3 Ba 0.09639 0.90361 0.11249 1.00000
  Ba4 Ba 0.90361 0.09639 0.61249 1.00000
  Ba5 Ba 0.39633 0.60367 0.25000 1.00000
  Ba6 Ba 0.60367 0.39633 0.75000 1.00000
  Pd1 Pd 0.20425 0.79575 0.91517 1.00000
  Pd2 Pd 0.79575 0.20425 0.41517 1.00000
  Pd3 Pd 0.20425 0.79575 0.58483 1.00000
  Pd4 Pd 0.79575 0.20425 0.08483 1.00000
  Rh1 Rh 0.39497 0.60503 0.46790 1.00000
  Rh2 Rh 0.60503 0.39497 0.96790 1.00000
  Rh3 Rh 0.39497 0.60503 0.03210 1.00000
  Rh4 Rh 0.60503 0.39497 0.53210 1.00000
  Rh5 Rh 0.72004 0.27996 0.25000 1.00000
  Rh6 Rh 0.27996 0.72004 0.75000 1.00000
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