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CeCu5Pd6

Alexandria ALEX

Alex-ID: agm006132995 · Space group: Immm (#71)

Basic Information

Formula
CeCu5Pd6
Alex-ID
agm006132995
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
179.75
ų
Cell a
4.1876
Å
Cell b
6.9238
Å
Cell c
7.4028
Å
α angle
117.88
°
β angle
106.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu5Pd6
Pd
6.00 · 50.0%
Cu
5.00 · 41.7%
Ce
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-61.1630
eV
Raw total energy
-61.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.5749
Total magnetisation
-0.0213
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

CePd5 Cu2Pd CePd3

Computed at

2023-08-25 06:11:31.986422

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: agm006132995).

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 agm006132995
data_agm006132995
_cell_length_a     4.18763
_cell_length_b     6.92375
_cell_length_c     7.40285
_cell_angle_alpha  117.88149
_cell_angle_beta   106.43000
_cell_angle_gamma  89.99941
_cell_volume       179.74780
_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 0.83125 0.57066 0.66254 1.00000
  Pd2 Pd 0.83129 0.09188 0.66254 1.00000
  Pd3 Pd 0.49998 0.72504 1.00000 1.00000
  Pd4 Pd 0.50002 0.27496 0.00000 1.00000
  Pd5 Pd 0.16871 0.90812 0.33746 1.00000
  Pd6 Pd 0.16875 0.42934 0.33746 1.00000
  Cu1 Cu 0.66775 0.16775 0.33549 1.00000
  Cu2 Cu 0.32514 0.32514 0.65029 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.67486 0.67486 0.34971 1.00000
  Cu5 Cu 0.33225 0.83225 0.66451 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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