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Co3Pd5

Alexandria ALEX

Alex-ID: agm012877892 · Space group: C2/m (#12)

Basic Information

Formula
Co3Pd5
Alex-ID
agm012877892
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.51
ų
Cell a
6.0342
Å
Cell b
6.0342
Å
Cell c
4.6682
Å
α angle
75.15
°
β angle
75.15
°
γ angle
126.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pd5
Co
3.00 · 37.5%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-46.8469
eV
Raw total energy
-46.8469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
8.1618
Total magnetisation
7.3210
μB

Additional Information

Prototype ID

A3B5_42_spg2

Decomposition

CoPd3 Co

Computed at

2024-06-24 11:20:15.148850

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: agm012877892).

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 agm012877892
data_agm012877892
_cell_length_a     6.03420
_cell_length_b     6.03420
_cell_length_c     4.66822
_cell_angle_alpha  75.14652
_cell_angle_beta   75.14652
_cell_angle_gamma  126.83646
_cell_volume       111.50511
_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
  Co1 Co 0.61399 0.38601 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.38601 0.61399 0.50000 1.00000
  Pd1 Pd 0.25516 0.74484 0.00000 1.00000
  Pd2 Pd 0.74484 0.25516 0.00000 1.00000
  Pd3 Pd 0.12543 0.87457 0.50000 1.00000
  Pd4 Pd 0.87457 0.12543 0.50000 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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