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NiPt3Rh

Alexandria ALEX

Alex-ID: agm003705153 · Space group: Cmcm (#63)

Basic Information

Formula
NiPt3Rh
Alex-ID
agm003705153
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.94
ų
Cell a
3.9856
Å
Cell b
5.4182
Å
Cell c
7.0912
Å
α angle
90.00
°
β angle
106.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt3Rh
Ni
2.00 · 20.0%
Pt
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-62.1598
eV
Raw total energy
-62.1598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.9769
Total magnetisation
2.7713
μB

Additional Information

Prototype ID

ABC3_4879_spg12

Decomposition

PtRh6 NiPt4 NiPt

Computed at

2022-04-16 07:46:00.282372

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: agm003705153).

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 agm003705153
data_agm003705153
_cell_length_a     3.98557
_cell_length_b     5.41823
_cell_length_c     7.09119
_cell_angle_alpha  90.00000
_cell_angle_beta   106.34766
_cell_angle_gamma  90.00000
_cell_volume       146.94146
_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 0.68760 0.75000 0.37533 1.00000
  Ni2 Ni 0.31240 0.25000 0.62467 1.00000
  Pt1 Pt 0.89606 0.00241 0.79191 1.00000
  Pt2 Pt 0.10394 0.99759 0.20809 1.00000
  Pt3 Pt 0.89606 0.49759 0.79191 1.00000
  Pt4 Pt 0.10394 0.50241 0.20809 1.00000
  Pt5 Pt 0.29785 0.75000 0.59554 1.00000
  Pt6 Pt 0.70215 0.25000 0.40446 1.00000
  Rh1 Rh 0.49958 0.75000 0.99953 1.00000
  Rh2 Rh 0.50042 0.25000 0.00047 1.00000
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