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NiPtRh4

Alexandria ALEX

Alex-ID: agm003733993 · Space group: Cmcm (#63)

Basic Information

Formula
NiPtRh4
Alex-ID
agm003733993
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.70
ų
Cell a
4.1545
Å
Cell b
7.5363
Å
Cell c
6.4353
Å
α angle
90.00
°
β angle
108.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPtRh4
Ni
2.00 · 16.7%
Pt
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.5413
eV/atom
Corrected total energy
-76.0597
eV
Raw total energy
-76.0597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
24.2560
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

NiPt Rh

Computed at

2022-04-18 19:04:32.306507

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: agm003733993).

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 agm003733993
data_agm003733993
_cell_length_a     4.15447
_cell_length_b     7.53634
_cell_length_c     6.43535
_cell_angle_alpha  90.00000
_cell_angle_beta   108.83143
_cell_angle_gamma  90.00000
_cell_volume       190.70224
_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 0.35675 0.75000 0.71350 1.00000
  Ni2 Ni 0.64325 0.25000 0.28650 1.00000
  Pt1 Pt 0.15735 0.75000 0.31470 1.00000
  Pt2 Pt 0.84265 0.25000 0.68530 1.00000
  Rh1 Rh 0.22235 0.41492 0.44469 1.00000
  Rh2 Rh 0.77765 0.58508 0.55531 1.00000
  Rh3 Rh 0.22235 0.08508 0.44469 1.00000
  Rh4 Rh 0.77765 0.91492 0.55531 1.00000
  Rh5 Rh 0.54225 0.75000 0.08450 1.00000
  Rh6 Rh 0.45775 0.25000 0.91550 1.00000
  Rh7 Rh 0.00000 0.50000 0.00000 1.00000
  Rh8 Rh 0.00000 0.00000 0.00000 1.00000
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