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Ni(Pt2Rh)2

Alexandria ALEX

Alex-ID: agm024892434 · Space group: C2/m (#12)

Basic Information

Formula
Ni(Pt2Rh)2
Alex-ID
agm024892434
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.96
ų
Cell a
4.7738
Å
Cell b
4.7738
Å
Cell c
6.1348
Å
α angle
82.61
°
β angle
97.39
°
γ angle
131.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Pt2Rh)2
Ni
1.00 · 14.3%
Pt
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.0063
eV/atom
Corrected total energy
-44.8827
eV
Raw total energy
-44.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.8249
Total magnetisation
2.1290
μB

Additional Information

Prototype ID

AB2C4_467_spg139

Decomposition

PtRh6 NiPt4 NiPt

Computed at

2025-05-07 17:07:43

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: agm024892434).

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 agm024892434
data_agm024892434
_cell_length_a     4.77381
_cell_length_b     4.77381
_cell_length_c     6.13479
_cell_angle_alpha  82.60709
_cell_angle_beta   97.39291
_cell_angle_gamma  131.93859
_cell_volume       102.96014
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.28740 0.71260 0.85882 1.00000
  Pt2 Pt 0.71260 0.28740 0.14118 1.00000
  Pt3 Pt 0.43049 0.56951 0.28484 1.00000
  Pt4 Pt 0.56951 0.43049 0.71516 1.00000
  Rh1 Rh 0.85666 0.14334 0.57393 1.00000
  Rh2 Rh 0.14334 0.85666 0.42607 1.00000
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