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Ce2(CuPd)5

Alexandria ALEX

Alex-ID: agm005657514 · Space group: Pmmm (#47)

Basic Information

Formula
Ce2(CuPd)5
Alex-ID
agm005657514
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
202.83
ų
Cell a
4.3925
Å
Cell b
5.0831
Å
Cell c
9.0845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(CuPd)5
Ce
2.00 · 16.7%
Cu
5.00 · 41.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-63.5808
eV
Raw total energy
-63.5808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.9793
Total magnetisation
1.3214
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

CePd3 Cu CePd

Computed at

2023-06-18 22:48:40.639649

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: agm005657514).

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 agm005657514
data_agm005657514
_cell_length_a     4.39249
_cell_length_b     5.08311
_cell_length_c     9.08450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.83440
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.74927 0.25661 1.00000
  Cu3 Cu 0.50000 0.25073 0.74339 1.00000
  Cu4 Cu 0.50000 0.25073 0.25661 1.00000
  Cu5 Cu 0.50000 0.74927 0.74339 1.00000
  Pd1 Pd 0.00000 0.50000 0.33583 1.00000
  Pd2 Pd 0.00000 0.00000 0.82184 1.00000
  Pd3 Pd 0.00000 0.00000 0.17816 1.00000
  Pd4 Pd 0.00000 0.50000 0.66417 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
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