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Cu4Ni10Pt

Alexandria ALEX

Alex-ID: agm005995526 · Space group: C2/m (#12)

Basic Information

Formula
Cu4Ni10Pt
Alex-ID
agm005995526
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.03
ų
Cell a
7.0119
Å
Cell b
4.7382
Å
Cell c
8.5805
Å
α angle
72.23
°
β angle
65.88
°
γ angle
42.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ni10Pt
Cu
4.00 · 26.7%
Ni
10.00 · 66.7%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
0.1149
eV/atom
Corrected total energy
-78.8426
eV
Raw total energy
-78.8426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
25.6365
Total magnetisation
5.2727
μB

Additional Information

Prototype ID

AB4C10_78_spg12

Decomposition

Cu3Pt Cu Ni

Computed at

2023-08-08 10:29:24.243262

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: agm005995526).

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 agm005995526
data_agm005995526
_cell_length_a     7.01188
_cell_length_b     4.73821
_cell_length_c     8.58049
_cell_angle_alpha  72.22623
_cell_angle_beta   65.88342
_cell_angle_gamma  42.27466
_cell_volume       175.02645
_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 0.40100 0.79691 0.40109 1.00000
  Cu2 Cu 0.79538 0.61419 0.79505 1.00000
  Cu3 Cu 0.20462 0.38581 0.20495 1.00000
  Cu4 Cu 0.59900 0.20309 0.59891 1.00000
  Ni1 Ni 0.16609 0.50000 0.50000 1.00000
  Ni2 Ni 0.56819 0.29909 0.89778 1.00000
  Ni3 Ni 0.96573 0.09857 0.30413 1.00000
  Ni4 Ni 0.36843 0.90143 0.69587 1.00000
  Ni5 Ni 0.76506 0.70091 0.10222 1.00000
  Ni6 Ni 0.43181 0.70091 0.10222 1.00000
  Ni7 Ni 0.83391 0.50000 0.50000 1.00000
  Ni8 Ni 0.23494 0.29909 0.89778 1.00000
  Ni9 Ni 0.63157 0.09857 0.30414 1.00000
  Ni10 Ni 0.03427 0.90143 0.69587 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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