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Ni5(PtRh2)2

Alexandria ALEX

Alex-ID: agm005653775 · Space group: C2/m (#12)

Basic Information

Formula
Ni5(PtRh2)2
Alex-ID
agm005653775
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.77
ų
Cell a
3.9612
Å
Cell b
6.1439
Å
Cell c
6.6428
Å
α angle
85.42
°
β angle
107.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(PtRh2)2
Ni
5.00 · 45.5%
Pt
2.00 · 18.2%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
0.2088
eV/atom
Corrected total energy
-68.2043
eV
Raw total energy
-68.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
20.3540
Total magnetisation
6.5279
μB

Additional Information

Prototype ID

A2B4C5_352_spg12

Decomposition

Ni3Pt NiPt Rh

Computed at

2023-06-22 10:07:54.345772

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: agm005653775).

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 agm005653775
data_agm005653775
_cell_length_a     3.96120
_cell_length_b     6.14387
_cell_length_c     6.64277
_cell_angle_alpha  85.41692
_cell_angle_beta   107.34706
_cell_angle_gamma  89.99999
_cell_volume       153.77097
_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
  Ni1 Ni 0.77903 0.41665 0.55807 1.00000
  Ni2 Ni 0.22097 0.58335 0.44194 1.00000
  Ni3 Ni 0.89870 0.09964 0.79741 1.00000
  Ni4 Ni 0.49999 0.99999 0.99999 1.00000
  Ni5 Ni 0.10130 0.90036 0.20260 1.00000
  Pt1 Pt 0.41371 0.39179 0.82742 1.00000
  Pt2 Pt 0.58629 0.60821 0.17258 1.00000
  Rh1 Rh 0.25896 0.13262 0.51792 1.00000
  Rh2 Rh 0.93427 0.68949 0.86853 1.00000
  Rh3 Rh 0.74104 0.86738 0.48208 1.00000
  Rh4 Rh 0.06574 0.31050 0.13147 1.00000
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