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Ni2(PtRh)5

Alexandria ALEX

Alex-ID: agm005654741 · Space group: C2/m (#12)

Basic Information

Formula
Ni2(PtRh)5
Alex-ID
agm005654741
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.11
ų
Cell a
3.8651
Å
Cell b
6.1041
Å
Cell c
8.2029
Å
α angle
72.68
°
β angle
76.37
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(PtRh)5
Ni
2.00 · 16.7%
Pt
5.00 · 41.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-78.7901
eV
Raw total energy
-78.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.6968
Total magnetisation
4.6850
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PtRh6 NiPt4 NiPt

Computed at

2023-06-19 04:26:12.946793

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: agm005654741).

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 agm005654741
data_agm005654741
_cell_length_a     3.86512
_cell_length_b     6.10413
_cell_length_c     8.20293
_cell_angle_alpha  72.68032
_cell_angle_beta   76.37338
_cell_angle_gamma  71.54265
_cell_volume       173.10591
_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 0.91687 0.41307 0.75320 1.00000
  Ni2 Ni 0.08313 0.58693 0.24680 1.00000
  Pt1 Pt 0.83816 0.82461 0.49908 1.00000
  Pt2 Pt 0.25444 0.74022 0.75090 1.00000
  Pt3 Pt 0.74556 0.25978 0.24911 1.00000
  Pt4 Pt 0.16184 0.17539 0.50092 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.33231 0.33696 0.99843 1.00000
  Rh3 Rh 0.42235 0.90756 0.24774 1.00000
  Rh4 Rh 0.57765 0.09244 0.75226 1.00000
  Rh5 Rh 0.66769 0.66304 0.00157 1.00000
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