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Ce3Cu2Pd7

Alexandria ALEX

Alex-ID: agm024900553 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Cu2Pd7
Alex-ID
agm024900553
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.48
ų
Cell a
9.2103
Å
Cell b
9.2103
Å
Cell c
9.2103
Å
α angle
34.40
°
β angle
34.40
°
γ angle
34.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cu2Pd7
Ce
3.00 · 25.0%
Cu
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.5697
eV/atom
Corrected total energy
-69.3073
eV
Raw total energy
-69.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5603
Total magnetisation
2.7522
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

CePd3 Cu CePd

Computed at

2025-05-16 00:43:28

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: agm024900553).

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 agm024900553
data_agm024900553
_cell_length_a     9.21026
_cell_length_b     9.21026
_cell_length_c     9.21026
_cell_angle_alpha  34.40338
_cell_angle_beta   34.40338
_cell_angle_gamma  34.40338
_cell_volume       222.47992
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.13886 0.13886 0.13886 1.00000
  Ce3 Ce 0.86114 0.86114 0.86114 1.00000
  Cu1 Cu 0.33346 0.33346 0.33346 1.00000
  Cu2 Cu 0.66654 0.66654 0.66654 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.07828 0.58161 0.58161 1.00000
  Pd3 Pd 0.58161 0.58161 0.07828 1.00000
  Pd4 Pd 0.58161 0.07828 0.58161 1.00000
  Pd5 Pd 0.92172 0.41839 0.41839 1.00000
  Pd6 Pd 0.41839 0.92172 0.41839 1.00000
  Pd7 Pd 0.41839 0.41839 0.92172 1.00000
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