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Co2Ni2Pd

Alexandria ALEX

Alex-ID: agm003388554 · Space group: I4/mmm (#139)

Basic Information

Formula
Co2Ni2Pd
Alex-ID
agm003388554
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
64.43
ų
Cell a
3.4743
Å
Cell b
3.4742
Å
Cell c
5.8756
Å
α angle
107.18
°
β angle
107.18
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni2Pd
Co
2.00 · 40.0%
Ni
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3354
eV/atom
Formation energy
0.3264
eV/atom
Corrected total energy
-29.3762
eV
Raw total energy
-29.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.0166
Total magnetisation
5.2269
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

CoNi3 Co3Ni CoPd3

Computed at

2022-02-10 04:33:24.627036

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: agm003388554).

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 agm003388554
data_agm003388554
_cell_length_a     3.47427
_cell_length_b     3.47424
_cell_length_c     5.87556
_cell_angle_alpha  107.18346
_cell_angle_beta   107.18376
_cell_angle_gamma  90.05781
_cell_volume       64.42688
_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 0.60144 0.60145 0.20258 1.00000
  Co2 Co 0.39856 0.39855 0.79742 1.00000
  Ni1 Ni 0.25013 0.74987 0.50000 1.00000
  Ni2 Ni 0.74987 0.25013 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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