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Ni2Pt7Rh3

Alexandria ALEX

Alex-ID: agm024359897 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Pt7Rh3
Alex-ID
agm024359897
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.03
ų
Cell a
4.7480
Å
Cell b
4.7480
Å
Cell c
11.0437
Å
α angle
73.44
°
β angle
106.56
°
γ angle
131.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Pt7Rh3
Ni
2.00 · 16.7%
Pt
7.00 · 58.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-76.2244
eV
Raw total energy
-76.2244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
20.8026
Total magnetisation
3.7329
μB

Additional Information

Prototype ID

A2B3C7_841_spg1

Decomposition

PtRh6 NiPt4 NiPt

Computed at

2025-05-17 05:07:19

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: agm024359897).

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 agm024359897
data_agm024359897
_cell_length_a     4.74796
_cell_length_b     4.74796
_cell_length_c     11.04370
_cell_angle_alpha  73.44110
_cell_angle_beta   106.55890
_cell_angle_gamma  131.90612
_cell_volume       176.03131
_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 0.32979 0.67021 0.57841 1.00000
  Ni2 Ni 0.67021 0.32979 0.42159 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66446 0.33554 0.65636 1.00000
  Pt3 Pt 0.99726 0.00274 0.74226 1.00000
  Pt4 Pt 0.33336 0.66664 0.82855 1.00000
  Pt5 Pt 0.33554 0.66446 0.34364 1.00000
  Pt6 Pt 0.66664 0.33336 0.17145 1.00000
  Pt7 Pt 0.00274 0.99726 0.25774 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.66964 0.33036 0.91662 1.00000
  Rh3 Rh 0.33036 0.66964 0.08338 1.00000
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