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Cu2Ni3Pt8

Alexandria ALEX

Alex-ID: agm005636612 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ni3Pt8
Alex-ID
agm005636612
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.62
ų
Cell a
4.5573
Å
Cell b
7.0973
Å
Cell c
7.1168
Å
α angle
119.91
°
β angle
81.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni3Pt8
Cu
2.00 · 15.4%
Ni
3.00 · 23.1%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
0.1502
eV/atom
Corrected total energy
-72.4238
eV
Raw total energy
-72.4238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
21.3040
Total magnetisation
3.8813
μB

Additional Information

Prototype ID

A2B3C8_142_spg12

Decomposition

NiPt4 NiPt CuPt

Computed at

2023-06-16 03:24:59.546596

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: agm005636612).

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 agm005636612
data_agm005636612
_cell_length_a     4.55730
_cell_length_b     7.09726
_cell_length_c     7.11685
_cell_angle_alpha  119.90899
_cell_angle_beta   81.52125
_cell_angle_gamma  90.00000
_cell_volume       196.62486
_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 0.67763 0.65243 0.30486 1.00000
  Cu2 Cu 0.32237 0.34757 0.69514 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 1.00000 0.18334 1.00000 1.00000
  Ni3 Ni 0.00000 0.81666 0.00000 1.00000
  Pt1 Pt 0.78007 0.44348 0.88696 1.00000
  Pt2 Pt 0.21993 0.55652 0.11304 1.00000
  Pt3 Pt 0.22018 0.82649 0.65299 1.00000
  Pt4 Pt 0.77982 0.17351 0.34701 1.00000
  Pt5 Pt 0.27935 0.97731 0.35340 1.00000
  Pt6 Pt 0.27935 0.37609 0.35340 1.00000
  Pt7 Pt 0.72065 0.62391 0.64660 1.00000
  Pt8 Pt 0.72065 0.02269 0.64660 1.00000
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