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Ce3CoPd2

Alexandria ALEX

Alex-ID: agm036334928 · Space group: P-1 (#2)

Basic Information

Formula
Ce3CoPd2
Alex-ID
agm036334928
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.56
ų
Cell a
5.2987
Å
Cell b
7.6223
Å
Cell c
7.3314
Å
α angle
105.71
°
β angle
108.28
°
γ angle
104.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3CoPd2
Ce
6.00 · 50.0%
Co
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.4727
eV/atom
Corrected total energy
-76.2949
eV
Raw total energy
-76.2949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
21.9425
Total magnetisation
1.2996
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

CeCo CePd

Computed at

2025-04-13 19:38:03

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: agm036334928).

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 agm036334928
data_agm036334928
_cell_length_a     5.29873
_cell_length_b     7.62231
_cell_length_c     7.33140
_cell_angle_alpha  105.70813
_cell_angle_beta   108.27959
_cell_angle_gamma  104.10715
_cell_volume       252.56207
_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 0.33756 0.23514 0.44956 1.00000
  Ce2 Ce 0.11024 0.81167 0.31820 1.00000
  Ce3 Ce 0.66244 0.76486 0.55044 1.00000
  Ce4 Ce 0.40118 0.74554 0.94836 1.00000
  Ce5 Ce 0.59882 0.25446 0.05164 1.00000
  Ce6 Ce 0.88976 0.18833 0.68180 1.00000
  Co1 Co 0.31928 0.00305 0.72297 1.00000
  Co2 Co 0.68072 0.99695 0.27703 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.20577 0.44307 0.14808 1.00000
  Pd4 Pd 0.79423 0.55693 0.85192 1.00000
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