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Co3(NiPd)2

Alexandria ALEX

Alex-ID: agm005559751 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Co3(NiPd)2
Alex-ID
agm005559751
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.38
ų
Cell a
4.6056
Å
Cell b
8.1337
Å
Cell c
6.5489
Å
α angle
90.00
°
β angle
134.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(NiPd)2
Co
6.00 · 42.9%
Ni
4.00 · 28.6%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
0.0932
eV/atom
Corrected total energy
-85.3448
eV
Raw total energy
-85.3448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.6066
Total magnetisation
14.5062
μB

Additional Information

Prototype ID

A2B2C3_581_spg65

Decomposition

CoNi3 Co3Ni CoPd3

Computed at

2023-06-05 09:17:19.811761

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: agm005559751).

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 agm005559751
data_agm005559751
_cell_length_a     4.60563
_cell_length_b     8.13374
_cell_length_c     6.54886
_cell_angle_alpha  90.00000
_cell_angle_beta   134.69974
_cell_angle_gamma  90.00000
_cell_volume       174.37902
_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 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.75077 0.99999 0.49977 1.00000
  Co4 Co 0.74923 0.49999 0.00023 1.00000
  Co5 Co 0.25077 0.50001 0.99977 1.00000
  Co6 Co 0.24923 0.00001 0.50023 1.00000
  Ni1 Ni 0.25005 0.24999 0.25003 1.00000
  Ni2 Ni 0.75005 0.25001 0.75003 1.00000
  Ni3 Ni 0.24994 0.74999 0.24997 1.00000
  Ni4 Ni 0.74994 0.75001 0.74997 1.00000
  Pd1 Pd 0.99997 0.66478 0.49999 1.00000
  Pd2 Pd 0.50003 0.16478 0.00001 1.00000
  Pd3 Pd 0.49997 0.83522 0.99999 1.00000
  Pd4 Pd 0.00003 0.33522 0.50001 1.00000
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