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Ni(PtRh)4

Alexandria ALEX

Alex-ID: agm006048232 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni(PtRh)4
Alex-ID
agm006048232
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.74
ų
Cell a
3.8760
Å
Cell b
6.1437
Å
Cell c
6.1437
Å
α angle
84.29
°
β angle
71.61
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(PtRh)4
Ni
1.00 · 11.1%
Pt
4.00 · 44.4%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-59.5431
eV
Raw total energy
-59.5431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0055
Total magnetisation
3.4600
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

PtRh6 NiPt4 NiPt

Computed at

2023-08-10 23:17:38.320168

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: agm006048232).

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 agm006048232
data_agm006048232
_cell_length_a     3.87600
_cell_length_b     6.14366
_cell_length_c     6.14366
_cell_angle_alpha  84.28920
_cell_angle_beta   71.61217
_cell_angle_gamma  71.61215
_cell_volume       131.74044
_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
  Pt1 Pt 0.33563 0.32876 0.99999 1.00000
  Pt2 Pt 0.66437 0.67124 0.00001 1.00000
  Pt3 Pt 0.66439 0.99999 0.67124 1.00000
  Pt4 Pt 0.33561 0.00001 0.32876 1.00000
  Rh1 Rh 0.00001 0.66378 0.33621 1.00000
  Rh2 Rh 0.99999 0.33622 0.66379 1.00000
  Rh3 Rh 0.66379 0.33621 0.33622 1.00000
  Rh4 Rh 0.33621 0.66379 0.66378 1.00000
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