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Ni4Pt3Rh2

Alexandria ALEX

Alex-ID: agm005666357 · Space group: C2/m (#12)

Basic Information

Formula
Ni4Pt3Rh2
Alex-ID
agm005666357
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.73
ų
Cell a
2.7030
Å
Cell b
7.2059
Å
Cell c
7.0575
Å
α angle
115.04
°
β angle
101.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Pt3Rh2
Ni
4.00 · 44.4%
Pt
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-56.1037
eV
Raw total energy
-56.1037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.1623
Total magnetisation
5.6131
μB

Additional Information

Prototype ID

A2B3C4_775_spg12

Decomposition

Ni3Pt NiPt Rh

Computed at

2023-06-27 18:19:07.314672

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: agm005666357).

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 agm005666357
data_agm005666357
_cell_length_a     2.70299
_cell_length_b     7.20588
_cell_length_c     7.05749
_cell_angle_alpha  115.03784
_cell_angle_beta   101.04022
_cell_angle_gamma  90.00000
_cell_volume       121.73069
_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 0.81453 0.66564 0.62906 1.00000
  Ni2 Ni 0.18547 0.33436 0.37094 1.00000
  Ni3 Ni 0.48014 0.67176 0.96028 1.00000
  Ni4 Ni 0.51986 0.32824 0.03972 1.00000
  Pt1 Pt 0.85710 0.34805 0.71420 1.00000
  Pt2 Pt 0.14290 0.65195 0.28580 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66839 0.00545 0.33679 1.00000
  Rh2 Rh 0.33161 0.99455 0.66321 1.00000
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