Cu(NiPt)3

Alexandria ALEX

Alex-ID: agm005898367 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

Cu(NiPt)3

Alex-ID

agm005898367

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

390.31

Å³

Cell a

7.3081

Cell b

7.3081

Cell c

7.3081

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu(NiPt)3

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.2268

eV/atom

Formation energy

0.1352

eV/atom

Corrected total energy

-155.3166

Raw total energy

-155.3166

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

43.0768

Total magnetisation

12.6159

μB

Additional Information

Prototype ID

AB3C3_641_spg198

Decomposition

Ni3Pt NiPt CuPt

Computed at

2023-08-06 09:47:34.377795

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: agm005898367).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005898367
data_agm005898367
_cell_length_a     7.30808
_cell_length_b     7.30807
_cell_length_c     7.30808
_cell_angle_alpha  90.00036
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99940
_cell_volume       390.30941
_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
  Cu1 Cu 0.15008 0.65009 0.84992 1.00000
  Cu2 Cu 0.84991 0.15009 0.65009 1.00000
  Cu3 Cu 0.34991 0.34991 0.34992 1.00000
  Cu4 Cu 0.65009 0.84992 0.15010 1.00000
  Ni1 Ni 0.84913 0.34913 0.15085 1.00000
  Ni2 Ni 0.96815 0.96815 0.96816 1.00000
  Ni3 Ni 0.83780 0.66220 0.33780 1.00000
  Ni4 Ni 0.15086 0.84913 0.34913 1.00000
  Ni5 Ni 0.16220 0.16220 0.16220 1.00000
  Ni6 Ni 0.33780 0.83780 0.66220 1.00000
  Ni7 Ni 0.03185 0.46815 0.53186 1.00000
  Ni8 Ni 0.34915 0.15087 0.84912 1.00000
  Ni9 Ni 0.66220 0.33780 0.83780 1.00000
  Ni10 Ni 0.65088 0.65085 0.65086 1.00000
  Ni11 Ni 0.53185 0.03185 0.46816 1.00000
  Ni12 Ni 0.46815 0.53185 0.03185 1.00000
  Pt1 Pt 0.81939 0.63154 0.95327 1.00000
  Pt2 Pt 0.86846 0.04673 0.31940 1.00000
  Pt3 Pt 0.95327 0.81940 0.63154 1.00000
  Pt4 Pt 0.13154 0.54672 0.18060 1.00000
  Pt5 Pt 0.18060 0.13154 0.54673 1.00000
  Pt6 Pt 0.31940 0.86846 0.04673 1.00000
  Pt7 Pt 0.04674 0.31940 0.86845 1.00000
  Pt8 Pt 0.36846 0.45328 0.68061 1.00000
  Pt9 Pt 0.54672 0.18060 0.13154 1.00000
  Pt10 Pt 0.63155 0.95326 0.81940 1.00000
  Pt11 Pt 0.68060 0.36845 0.45326 1.00000
  Pt12 Pt 0.45327 0.68060 0.36846 1.00000

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