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Ni4Pt5Rh2

Alexandria ALEX

Alex-ID: agm005677059 · Space group: C2/m (#12)

Basic Information

Formula
Ni4Pt5Rh2
Alex-ID
agm005677059
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.66
ų
Cell a
5.3496
Å
Cell b
8.6724
Å
Cell c
6.5370
Å
α angle
141.78
°
β angle
90.00
°
γ angle
107.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Pt5Rh2
Ni
4.00 · 36.4%
Pt
5.00 · 45.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
0.1502
eV/atom
Corrected total energy
-66.6261
eV
Raw total energy
-66.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.6466
Total magnetisation
5.6947
μB

Additional Information

Prototype ID

A2B4C5_450_spg12

Decomposition

PtRh6 NiPt4 NiPt

Computed at

2023-06-22 07:15:46.320822

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: agm005677059).

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 agm005677059
data_agm005677059
_cell_length_a     5.34955
_cell_length_b     8.67244
_cell_length_c     6.53702
_cell_angle_alpha  141.77831
_cell_angle_beta   90.00023
_cell_angle_gamma  107.96402
_cell_volume       162.66244
_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 0.60281 0.20562 0.35598 1.00000
  Ni2 Ni 0.39719 0.79438 0.64402 1.00000
  Ni3 Ni 0.76850 0.53699 0.04011 1.00000
  Ni4 Ni 0.23150 0.46301 0.95989 1.00000
  Pt1 Pt 0.59973 0.70033 0.89622 1.00000
  Pt2 Pt 0.40027 0.29967 0.10378 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.10059 0.70032 0.89621 1.00000
  Pt5 Pt 0.89941 0.29968 0.10379 1.00000
  Rh1 Rh 0.90278 0.80557 0.65122 1.00000
  Rh2 Rh 0.09722 0.19443 0.34878 1.00000
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