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PdRh2

Alexandria ALEX

Alex-ID: agm002127643 · Space group: C2/c (#15)

Basic Information

Formula
PdRh2
Alex-ID
agm002127643
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.41
ų
Cell a
5.4754
Å
Cell b
8.2023
Å
Cell c
4.7423
Å
α angle
90.00
°
β angle
125.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdRh2
Pd
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
0.0812
eV/atom
Corrected total energy
-78.6090
eV
Raw total energy
-78.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
21.8918
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

AB2_1316_spg12

Decomposition

Rh Pd

Computed at

2021-11-13 02:20:52.120455

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: agm002127643).

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 agm002127643
data_agm002127643
_cell_length_a     5.47542
_cell_length_b     8.20228
_cell_length_c     4.74228
_cell_angle_alpha  90.00000
_cell_angle_beta   125.02490
_cell_angle_gamma  90.00000
_cell_volume       174.41006
_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
  Pd1 Pd 0.75000 0.08359 0.75000 1.00000
  Pd2 Pd 0.25000 0.91641 0.25000 1.00000
  Pd3 Pd 0.75000 0.58359 0.25000 1.00000
  Pd4 Pd 0.25000 0.41641 0.75000 1.00000
  Rh1 Rh 0.75000 0.41623 0.75000 1.00000
  Rh2 Rh 0.25000 0.58377 0.25000 1.00000
  Rh3 Rh 0.75000 0.91623 0.25000 1.00000
  Rh4 Rh 0.25000 0.08377 0.75000 1.00000
  Rh5 Rh 0.75000 0.74707 0.75000 1.00000
  Rh6 Rh 0.25000 0.25293 0.25000 1.00000
  Rh7 Rh 0.75000 0.24707 0.25000 1.00000
  Rh8 Rh 0.25000 0.75293 0.75000 1.00000
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