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CuNi5Pt8

Alexandria ALEX

Alex-ID: agm006116823 · Space group: I-4 (#82)

Basic Information

Formula
CuNi5Pt8
Alex-ID
agm006116823
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
204.43
ų
Cell a
6.4277
Å
Cell b
6.4277
Å
Cell c
6.4277
Å
α angle
109.64
°
β angle
109.64
°
γ angle
109.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi5Pt8
Cu
1.00 · 7.1%
Ni
5.00 · 35.7%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2672
eV/atom
Formation energy
0.1862
eV/atom
Corrected total energy
-79.1764
eV
Raw total energy
-79.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
24.4406
Total magnetisation
5.7246
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

NiPt4 NiPt CuPt

Computed at

2023-08-11 05:28:36.960604

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: agm006116823).

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 agm006116823
data_agm006116823
_cell_length_a     6.42774
_cell_length_b     6.42774
_cell_length_c     6.42773
_cell_angle_alpha  109.63939
_cell_angle_beta   109.63943
_cell_angle_gamma  109.13537
_cell_volume       204.42819
_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 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.85720 0.27075 0.80545 1.00000
  Ni2 Ni 0.72925 0.53471 0.58645 1.00000
  Ni3 Ni 0.46529 0.05175 0.19455 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.94825 0.14280 0.41355 1.00000
  Pt1 Pt 0.99953 0.76919 0.10069 1.00000
  Pt2 Pt 0.23081 0.33151 0.23034 1.00000
  Pt3 Pt 0.61159 0.81581 0.41893 1.00000
  Pt4 Pt 0.18419 0.60312 0.79577 1.00000
  Pt5 Pt 0.80735 0.38841 0.20423 1.00000
  Pt6 Pt 0.10117 0.00047 0.76966 1.00000
  Pt7 Pt 0.66849 0.89883 0.89931 1.00000
  Pt8 Pt 0.39688 0.19265 0.58107 1.00000
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