Navigation

HEAS Data Platform · Materials Science Database

Cu2NiPt5Rh

Alexandria ALEX

Alex-ID: agm005175873 · Space group: I4/mcm (#140)

Basic Information

Formula
Cu2NiPt5Rh
Alex-ID
agm005175873
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
273.95
ų
Cell a
6.0740
Å
Cell b
6.0740
Å
Cell c
8.5780
Å
α angle
110.73
°
β angle
110.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2NiPt5Rh
Cu
4.00 · 22.2%
Ni
2.00 · 11.1%
Pt
10.00 · 55.6%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4202
eV/atom
Formation energy
0.3350
eV/atom
Corrected total energy
-97.7607
eV
Raw total energy
-97.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.3728
Total magnetisation
2.1577
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PtRh6 NiPt4 CuPt NiPt

Computed at

2023-01-16 16:00:23.353349

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: agm005175873).

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 agm005175873
data_agm005175873
_cell_length_a     6.07401
_cell_length_b     6.07401
_cell_length_c     8.57802
_cell_angle_alpha  110.73495
_cell_angle_beta   110.73495
_cell_angle_gamma  90.00000
_cell_volume       273.94743
_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 0.12506 0.37494 0.00000 1.00000
  Cu2 Cu 0.62506 0.12506 1.00000 1.00000
  Cu3 Cu 0.37494 0.87494 0.00000 1.00000
  Cu4 Cu 0.87494 0.62506 0.00000 1.00000
  Ni1 Ni 0.25000 0.25000 0.50000 1.00000
  Ni2 Ni 0.75000 0.75000 0.50000 1.00000
  Pt1 Pt 0.90864 0.40864 0.28744 1.00000
  Pt2 Pt 0.62120 0.12120 0.71256 1.00000
  Pt3 Pt 0.09136 0.59136 0.71256 1.00000
  Pt4 Pt 0.12120 0.09136 0.71256 1.00000
  Pt5 Pt 0.59136 0.62120 0.71256 1.00000
  Pt6 Pt 0.87880 0.90864 0.28744 1.00000
  Pt7 Pt 0.40864 0.37880 0.28744 1.00000
  Pt8 Pt 0.37880 0.87880 0.28744 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
Get direct link