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Co2Pd3

Alexandria ALEX

Alex-ID: agm033600133 · Space group: I4/mmm (#139)

Basic Information

Formula
Co2Pd3
Alex-ID
agm033600133
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
68.49
ų
Cell a
9.5545
Å
Cell b
9.5545
Å
Cell c
9.5545
Å
α angle
163.72
°
β angle
163.72
°
γ angle
23.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Pd3
Co
2.00 · 40.0%
Pd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-29.7390
eV
Raw total energy
-29.7390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.5371
Total magnetisation
4.4014
μB

Additional Information

Prototype ID

A2B3_526_spg123

Decomposition

CoPd3 Co

Computed at

2025-04-15 17:04:43

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: agm033600133).

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 agm033600133
data_agm033600133
_cell_length_a     9.55454
_cell_length_b     9.55454
_cell_length_c     9.55454
_cell_angle_alpha  163.72449
_cell_angle_beta   163.72449
_cell_angle_gamma  23.09579
_cell_volume       68.49352
_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 0.79052 0.79052 0.00000 1.00000
  Co2 Co 0.20948 0.20948 1.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.61170 0.61170 0.00000 1.00000
  Pd3 Pd 0.38830 0.38830 1.00000 1.00000
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