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Pd2RhBr

Alexandria ALEX

Alex-ID: agm002804584 · Space group: I-42d (#122)

Basic Information

Formula
Pd2RhBr
Alex-ID
agm002804584
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
140.54
ų
Cell a
7.2683
Å
Cell b
7.2683
Å
Cell c
5.7871
Å
α angle
51.10
°
β angle
51.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2RhBr
Rh
2.00 · 25.0%
Br
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6345
eV/atom
Formation energy
0.4944
eV/atom
Corrected total energy
-34.8651
eV
Raw total energy
-34.8651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
11.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

RhBr3 Pd Rh

Computed at

2016-12-27 17:46:17

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: agm002804584).

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 agm002804584
data_agm002804584
_cell_length_a     7.26830
_cell_length_b     7.26830
_cell_length_c     5.78714
_cell_angle_alpha  51.09951
_cell_angle_beta   51.09951
_cell_angle_gamma  90.00000
_cell_volume       140.53597
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.62269 0.12500 0.25000 1.00000
  Pd2 Pd 0.12731 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.37731 0.75000 1.00000
  Pd4 Pd 0.87500 0.87269 0.75000 1.00000
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