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Co3Ni6Pd

Alexandria ALEX

Alex-ID: agm006010875 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Co3Ni6Pd
Alex-ID
agm006010875
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
228.15
ų
Cell a
3.5517
Å
Cell b
8.0383
Å
Cell c
7.9915
Å
α angle
89.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ni6Pd
Co
6.00 · 30.0%
Ni
12.00 · 60.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-122.1343
eV
Raw total energy
-122.1343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.9354
Total magnetisation
19.0472
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

CoNi3 Co3Ni CoPd3

Computed at

2023-09-14 08:16:17

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: agm006010875).

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 agm006010875
data_agm006010875
_cell_length_a     3.55165
_cell_length_b     8.03833
_cell_length_c     7.99153
_cell_angle_alpha  89.66196
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.14921
_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 0.25000 0.55066 0.39954 1.00000
  Co2 Co 0.75000 0.44934 0.60046 1.00000
  Co3 Co 0.25000 0.34817 0.80198 1.00000
  Co4 Co 0.75000 0.65183 0.19802 1.00000
  Co5 Co 0.25000 0.74803 0.00139 1.00000
  Co6 Co 0.75000 0.25197 0.99861 1.00000
  Ni1 Ni 0.25000 0.45461 0.09807 1.00000
  Ni2 Ni 0.75000 0.54539 0.90193 1.00000
  Ni3 Ni 0.25000 0.15974 0.18932 1.00000
  Ni4 Ni 0.75000 0.84026 0.81068 1.00000
  Ni5 Ni 0.25000 0.63752 0.70409 1.00000
  Ni6 Ni 0.75000 0.36248 0.29591 1.00000
  Ni7 Ni 0.25000 0.26354 0.50235 1.00000
  Ni8 Ni 0.75000 0.73646 0.49765 1.00000
  Ni9 Ni 0.25000 0.84101 0.29104 1.00000
  Ni10 Ni 0.75000 0.15899 0.70896 1.00000
  Ni11 Ni 0.25000 0.05288 0.90707 1.00000
  Ni12 Ni 0.75000 0.94712 0.09293 1.00000
  Pd1 Pd 0.25000 0.94374 0.60911 1.00000
  Pd2 Pd 0.75000 0.05626 0.39089 1.00000
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