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Cu4PdRh

Alexandria ALEX

Alex-ID: agm005758865 · Space group: Cmcm (#63)

Basic Information

Formula
Cu4PdRh
Alex-ID
agm005758865
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.54
ų
Cell a
4.1797
Å
Cell b
6.6787
Å
Cell c
8.7508
Å
α angle
122.07
°
β angle
118.52
°
γ angle
51.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4PdRh
Cu
8.00 · 66.7%
Pd
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
0.0966
eV/atom
Corrected total energy
-57.2092
eV
Raw total energy
-57.2092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.9483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1931_spg63

Decomposition

Cu2Pd Cu Rh

Computed at

2023-07-28 04:47:14.813381

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: agm005758865).

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 agm005758865
data_agm005758865
_cell_length_a     4.17973
_cell_length_b     6.67866
_cell_length_c     8.75078
_cell_angle_alpha  122.07301
_cell_angle_beta   118.52480
_cell_angle_gamma  51.27609
_cell_volume       157.53863
_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
  Cu1 Cu 0.29076 0.04252 0.58323 1.00000
  Cu2 Cu 0.96398 0.70250 0.91660 1.00000
  Cu3 Cu 0.20752 0.45929 0.41677 1.00000
  Cu4 Cu 0.54738 0.78590 0.08340 1.00000
  Cu5 Cu 0.70924 0.95748 0.41677 1.00000
  Cu6 Cu 0.79248 0.54071 0.58323 1.00000
  Cu7 Cu 0.03602 0.29750 0.08340 1.00000
  Cu8 Cu 0.45262 0.21410 0.91660 1.00000
  Pd1 Pd 0.87330 0.12329 0.24659 1.00000
  Pd2 Pd 0.12670 0.87671 0.75341 1.00000
  Rh1 Rh 0.37707 0.62707 0.25415 1.00000
  Rh2 Rh 0.62293 0.37293 0.74585 1.00000
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