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Co13Pd3

Alexandria ALEX

Alex-ID: agm007799239 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Co13Pd3
Alex-ID
agm007799239
Elements
2
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
413.93
ų
Cell a
8.4613
Å
Cell b
8.4613
Å
Cell c
8.4613
Å
α angle
112.14
°
β angle
112.14
°
γ angle
112.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co13Pd3
Co
26.00 · 81.3%
Pd
6.00 · 18.8%

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
0.3461
eV/atom
Corrected total energy
-205.2989
eV
Raw total energy
-205.2989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.9479
Total magnetisation
48.2175
μB

Additional Information

Prototype ID

A3B13_5_spg167

Decomposition

CoPd3 Co

Computed at

2024-06-24 11:20:49.141644

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: agm007799239).

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 agm007799239
data_agm007799239
_cell_length_a     8.46133
_cell_length_b     8.46133
_cell_length_c     8.46133
_cell_angle_alpha  112.13927
_cell_angle_beta   112.13927
_cell_angle_gamma  112.13927
_cell_volume       413.92528
_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 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  Co5 Co 0.00000 0.50000 0.00000 1.00000
  Co6 Co 0.00000 0.00000 0.50000 1.00000
  Co7 Co 0.09427 0.40573 0.75000 1.00000
  Co8 Co 0.40573 0.75000 0.09427 1.00000
  Co9 Co 0.75000 0.09427 0.40573 1.00000
  Co10 Co 0.90573 0.59427 0.25000 1.00000
  Co11 Co 0.59427 0.25000 0.90573 1.00000
  Co12 Co 0.25000 0.90573 0.59427 1.00000
  Co13 Co 0.75000 0.75000 0.75000 1.00000
  Co14 Co 0.25000 0.25000 0.25000 1.00000
  Co15 Co 0.11318 0.89800 0.26557 1.00000
  Co16 Co 0.89800 0.26557 0.11318 1.00000
  Co17 Co 0.26557 0.11318 0.89800 1.00000
  Co18 Co 0.60200 0.38682 0.23443 1.00000
  Co19 Co 0.38682 0.23443 0.60200 1.00000
  Co20 Co 0.23443 0.60200 0.38682 1.00000
  Co21 Co 0.88682 0.10200 0.73443 1.00000
  Co22 Co 0.10200 0.73443 0.88682 1.00000
  Co23 Co 0.73443 0.88682 0.10200 1.00000
  Co24 Co 0.39800 0.61318 0.76557 1.00000
  Co25 Co 0.61318 0.76557 0.39800 1.00000
  Co26 Co 0.76557 0.39800 0.61318 1.00000
  Pd1 Pd 0.25000 0.41540 0.08460 1.00000
  Pd2 Pd 0.08460 0.25000 0.41540 1.00000
  Pd3 Pd 0.41540 0.08460 0.25000 1.00000
  Pd4 Pd 0.75000 0.58460 0.91540 1.00000
  Pd5 Pd 0.91540 0.75000 0.58460 1.00000
  Pd6 Pd 0.58460 0.91540 0.75000 1.00000
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