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Ni12PdPt6

Alexandria ALEX

Alex-ID: agm003683604 · Space group: R-3m (#166)

Basic Information

Formula
Ni12PdPt6
Alex-ID
agm003683604
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.07
ų
Cell a
6.8228
Å
Cell b
6.8228
Å
Cell c
6.8228
Å
α angle
106.05
°
β angle
106.05
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni12PdPt6
Ni
12.00 · 63.2%
Pd
1.00 · 5.3%
Pt
6.00 · 31.6%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
0.2593
eV/atom
Corrected total energy
-106.2004
eV
Raw total energy
-106.2004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3017
Total magnetisation
10.8027
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Ni3Pt Pd NiPt

Computed at

2022-04-13 03:05:51.007855

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: agm003683604).

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 agm003683604
data_agm003683604
_cell_length_a     6.82283
_cell_length_b     6.82283
_cell_length_c     6.82283
_cell_angle_alpha  106.05054
_cell_angle_beta   106.05054
_cell_angle_gamma  106.05054
_cell_volume       271.06714
_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
  Ni1 Ni 0.89097 0.10903 0.50000 1.00000
  Ni2 Ni 0.89761 0.66273 0.66273 1.00000
  Ni3 Ni 0.66273 0.66273 0.89761 1.00000
  Ni4 Ni 0.33727 0.10239 0.33727 1.00000
  Ni5 Ni 0.33727 0.33727 0.10239 1.00000
  Ni6 Ni 0.10239 0.33727 0.33727 1.00000
  Ni7 Ni 0.10903 0.50000 0.89097 1.00000
  Ni8 Ni 0.50000 0.89097 0.10903 1.00000
  Ni9 Ni 0.10903 0.89097 0.50000 1.00000
  Ni10 Ni 0.89097 0.50000 0.10903 1.00000
  Ni11 Ni 0.50000 0.10903 0.89097 1.00000
  Ni12 Ni 0.66273 0.89761 0.66273 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.70097 0.30268 0.30268 1.00000
  Pt2 Pt 0.30268 0.30268 0.70097 1.00000
  Pt3 Pt 0.30268 0.70097 0.30268 1.00000
  Pt4 Pt 0.69732 0.69732 0.29903 1.00000
  Pt5 Pt 0.29903 0.69732 0.69732 1.00000
  Pt6 Pt 0.69732 0.29903 0.69732 1.00000
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