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Co3Pd2

Alexandria ALEX

Alex-ID: agm010193673 · Space group: Cmcm (#63)

Basic Information

Formula
Co3Pd2
Alex-ID
agm010193673
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.81
ų
Cell a
7.0675
Å
Cell b
7.0675
Å
Cell c
4.2323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Pd2
Co
6.00 · 60.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
0.0643
eV/atom
Corrected total energy
-62.8707
eV
Raw total energy
-62.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.6446
Total magnetisation
12.4412
μB

Additional Information

Prototype ID

A2B3_69_spg15

Decomposition

CoPd3 Co

Computed at

2024-07-08 12:25:10.919549

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: agm010193673).

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 agm010193673
data_agm010193673
_cell_length_a     7.06749
_cell_length_b     7.06749
_cell_length_c     4.23225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.46099
_cell_volume       128.80557
_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 0.86912 0.45690 0.25000 1.00000
  Co2 Co 0.13088 0.54310 0.75000 1.00000
  Co3 Co 0.54310 0.13088 0.75000 1.00000
  Co4 Co 0.45690 0.86912 0.25000 1.00000
  Co5 Co 0.33810 0.33810 0.75000 1.00000
  Co6 Co 0.66190 0.66190 0.25000 1.00000
  Pd1 Pd 0.71755 0.92235 0.75000 1.00000
  Pd2 Pd 0.28245 0.07765 0.25000 1.00000
  Pd3 Pd 0.92235 0.71755 0.75000 1.00000
  Pd4 Pd 0.07765 0.28245 0.25000 1.00000
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