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Ni3(PtRh)2

Alexandria ALEX

Alex-ID: agm003304562 · Space group: C2/m (#12)

Basic Information

Formula
Ni3(PtRh)2
Alex-ID
agm003304562
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.62
ų
Cell a
2.6734
Å
Cell b
6.1075
Å
Cell c
6.8094
Å
α angle
117.51
°
β angle
89.86
°
γ angle
102.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(PtRh)2
Ni
3.00 · 42.9%
Pt
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
0.0730
eV/atom
Corrected total energy
-43.7196
eV
Raw total energy
-43.7196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.3239
Total magnetisation
4.5136
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Ni3Pt NiPt Rh

Computed at

2022-02-03 19:40:20.345166

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: agm003304562).

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 agm003304562
data_agm003304562
_cell_length_a     2.67340
_cell_length_b     6.10749
_cell_length_c     6.80935
_cell_angle_alpha  117.50760
_cell_angle_beta   89.86332
_cell_angle_gamma  102.58380
_cell_volume       95.62155
_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
  Ni2 Ni 0.69255 0.39035 0.24383 1.00000
  Ni3 Ni 0.30745 0.60965 0.75617 1.00000
  Pt1 Pt 0.91722 0.82827 0.57408 1.00000
  Pt2 Pt 0.08278 0.17173 0.42592 1.00000
  Rh1 Rh 0.64381 0.28650 0.84051 1.00000
  Rh2 Rh 0.35619 0.71350 0.15949 1.00000
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