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Co4Ni2Pd3

Alexandria ALEX

Alex-ID: agm005643034 · Space group: C2/m (#12)

Basic Information

Formula
Co4Ni2Pd3
Alex-ID
agm005643034
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.47
ų
Cell a
3.6842
Å
Cell b
5.9020
Å
Cell c
5.7902
Å
α angle
72.85
°
β angle
71.49
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ni2Pd3
Co
4.00 · 44.4%
Ni
2.00 · 22.2%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0541
eV/atom
Corrected total energy
-55.1542
eV
Raw total energy
-55.1542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.1774
Total magnetisation
9.5143
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

CoNi3 Co3Ni CoPd3

Computed at

2023-06-26 22:13:01.803266

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: agm005643034).

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 agm005643034
data_agm005643034
_cell_length_a     3.68423
_cell_length_b     5.90203
_cell_length_c     5.79020
_cell_angle_alpha  72.85378
_cell_angle_beta   71.48808
_cell_angle_gamma  90.02630
_cell_volume       113.46728
_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 0.32302 0.00081 0.35372 1.00000
  Co2 Co 0.87646 0.32033 0.24679 1.00000
  Co3 Co 0.12354 0.67967 0.75321 1.00000
  Co4 Co 0.67698 0.99919 0.64628 1.00000
  Ni1 Ni 0.77344 0.66946 0.45331 1.00000
  Ni2 Ni 0.22656 0.33054 0.54669 1.00000
  Pd1 Pd 0.55964 0.33954 0.88081 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.44036 0.66046 0.11919 1.00000
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