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Co2Ni4Pd5

Alexandria ALEX

Alex-ID: agm005681866 · Space group: P2/m (#10)

Basic Information

Formula
Co2Ni4Pd5
Alex-ID
agm005681866
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
146.60
ų
Cell a
2.6466
Å
Cell b
10.1638
Å
Cell c
7.2155
Å
α angle
122.84
°
β angle
68.42
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni4Pd5
Co
2.00 · 18.2%
Ni
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
0.0780
eV/atom
Corrected total energy
-62.4897
eV
Raw total energy
-62.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
14.2556
Total magnetisation
7.5668
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

CoNi3 Pd CoPd3

Computed at

2023-06-21 13:24:41.161511

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: agm005681866).

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 agm005681866
data_agm005681866
_cell_length_a     2.64663
_cell_length_b     10.16378
_cell_length_c     7.21553
_cell_angle_alpha  122.83759
_cell_angle_beta   68.41544
_cell_angle_gamma  89.97334
_cell_volume       146.59549
_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 0.44679 0.62996 0.05350 1.00000
  Co2 Co 0.55321 0.37004 0.94650 1.00000
  Ni1 Ni 0.69152 0.57389 0.30778 1.00000
  Ni2 Ni 0.83133 0.86452 0.16865 1.00000
  Ni3 Ni 0.30848 0.42611 0.69222 1.00000
  Ni4 Ni 0.16867 0.13548 0.83135 1.00000
  Pd1 Pd 0.99105 0.85903 0.50949 1.00000
  Pd2 Pd 0.00895 0.14097 0.49051 1.00000
  Pd3 Pd 0.21420 0.33042 0.28705 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.78580 0.66958 0.71295 1.00000
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