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Co5Ni5Pd2

Alexandria ALEX

Alex-ID: agm005666417 · Space group: C2/m (#12)

Basic Information

Formula
Co5Ni5Pd2
Alex-ID
agm005666417
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.85
ų
Cell a
3.6223
Å
Cell b
7.6573
Å
Cell c
5.6795
Å
α angle
98.35
°
β angle
71.40
°
γ angle
76.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5Ni5Pd2
Co
5.00 · 41.7%
Ni
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0391
eV/atom
Corrected total energy
-74.4543
eV
Raw total energy
-74.4543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.5111
Total magnetisation
12.5249
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CoNi3 Co3Ni CoPd3

Computed at

2023-06-18 22:02:17.014778

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: agm005666417).

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 agm005666417
data_agm005666417
_cell_length_a     3.62234
_cell_length_b     7.65735
_cell_length_c     5.67955
_cell_angle_alpha  98.34901
_cell_angle_beta   71.40399
_cell_angle_gamma  76.31834
_cell_volume       140.84981
_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 0.67418 0.23625 0.41540 1.00000
  Co2 Co 0.01368 0.23818 0.73446 1.00000
  Co3 Co 0.98632 0.76182 0.26554 1.00000
  Co4 Co 0.32582 0.76375 0.58460 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65966 0.76357 0.91711 1.00000
  Ni3 Ni 0.33522 0.99875 0.33081 1.00000
  Ni4 Ni 0.66478 0.00125 0.66919 1.00000
  Ni5 Ni 0.34034 0.23643 0.08289 1.00000
  Pd1 Pd 0.33875 0.50043 0.82208 1.00000
  Pd2 Pd 0.66125 0.49957 0.17792 1.00000
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