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Co(NiPt3)2

Alexandria ALEX

Alex-ID: agm005671606 · Space group: P-1 (#2)

Basic Information

Formula
Co(NiPt3)2
Alex-ID
agm005671606
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.01
ų
Cell a
4.7036
Å
Cell b
10.5829
Å
Cell c
7.2657
Å
α angle
33.97
°
β angle
39.97
°
γ angle
47.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(NiPt3)2
Co
1.00 · 11.1%
Ni
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.0333
eV/atom
Corrected total energy
-55.5192
eV
Raw total energy
-55.5192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.2137
Total magnetisation
5.3670
μB

Additional Information

Prototype ID

AB2C6_1169_spg2

Decomposition

CoNiPt4 NiPt NiPt4

Computed at

2023-07-06 23:11:38.932402

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: agm005671606).

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 agm005671606
data_agm005671606
_cell_length_a     4.70357
_cell_length_b     10.58293
_cell_length_c     7.26575
_cell_angle_alpha  33.97381
_cell_angle_beta   39.96816
_cell_angle_gamma  47.48317
_cell_volume       129.00771
_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 1.00000 0.99999 0.00001 1.00000
  Ni1 Ni 0.88779 0.55690 0.66664 1.00000
  Ni2 Ni 0.11222 0.44311 0.33335 1.00000
  Pt1 Pt 0.76172 0.11714 0.33589 1.00000
  Pt2 Pt 0.23828 0.88286 0.66411 1.00000
  Pt3 Pt 0.35674 0.33699 0.98389 1.00000
  Pt4 Pt 0.45305 0.77484 0.33176 1.00000
  Pt5 Pt 0.54694 0.22516 0.66824 1.00000
  Pt6 Pt 0.64325 0.66301 0.01611 1.00000
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