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HEAS Data Platform · Materials Science Database

Co2Ni5Pt4

Alexandria ALEX

Alex-ID: agm005653788 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ni5Pt4
Alex-ID
agm005653788
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.97
ų
Cell a
2.6629
Å
Cell b
6.5997
Å
Cell c
8.3024
Å
α angle
88.50
°
β angle
99.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ni5Pt4
Co
2.00 · 18.2%
Ni
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-67.4017
eV
Raw total energy
-67.4017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
12.5126
Total magnetisation
8.5364
μB

Additional Information

Prototype ID

A2B4C5_432_spg12

Decomposition

NiPt CoNiPt Ni3Pt

Computed at

2023-06-21 12:00:25.504931

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: agm005653788).

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 agm005653788
data_agm005653788
_cell_length_a     2.66286
_cell_length_b     6.59973
_cell_length_c     8.30239
_cell_angle_alpha  88.49890
_cell_angle_beta   99.22819
_cell_angle_gamma  90.00001
_cell_volume       143.96863
_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 0.44184 0.37093 0.88367 1.00000
  Co2 Co 0.55816 0.62907 0.11633 1.00000
  Ni1 Ni 0.81547 0.45227 0.63093 1.00000
  Ni2 Ni 0.18453 0.54773 0.36907 1.00000
  Ni3 Ni 0.87565 0.10029 0.75130 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.12435 0.89971 0.24870 1.00000
  Pt1 Pt 0.23861 0.18077 0.47722 1.00000
  Pt2 Pt 0.92582 0.71775 0.85163 1.00000
  Pt3 Pt 0.76139 0.81923 0.52278 1.00000
  Pt4 Pt 0.07418 0.28225 0.14837 1.00000
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