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Ni5PtRh

Alexandria ALEX

Alex-ID: agm005759222 · Space group: Imma (#74)

Basic Information

Formula
Ni5PtRh
Alex-ID
agm005759222
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.45
ų
Cell a
6.2318
Å
Cell b
6.2318
Å
Cell c
6.2317
Å
α angle
108.53
°
β angle
103.13
°
γ angle
117.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5PtRh
Ni
10.00 · 71.4%
Pt
2.00 · 14.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2075
eV/atom
Formation energy
0.1723
eV/atom
Corrected total energy
-82.3058
eV
Raw total energy
-82.3057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.6336
Total magnetisation
9.7019
μB

Additional Information

Prototype ID

ABC5_462_spg74

Decomposition

Ni3Pt Ni Rh

Computed at

2023-07-14 15:08:50.115814

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: agm005759222).

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 agm005759222
data_agm005759222
_cell_length_a     6.23180
_cell_length_b     6.23180
_cell_length_c     6.23171
_cell_angle_alpha  108.52822
_cell_angle_beta   103.12825
_cell_angle_gamma  117.07164
_cell_volume       183.45228
_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 0.24077 0.76031 0.98046 1.00000
  Ni2 Ni 0.50000 0.74659 0.74656 1.00000
  Ni3 Ni 0.22015 0.23969 0.48046 1.00000
  Ni4 Ni 0.70824 0.95824 0.25000 1.00000
  Ni5 Ni 0.00003 0.25344 0.75344 1.00000
  Ni6 Ni 0.99997 0.74656 0.24656 1.00000
  Ni7 Ni 0.29176 0.04176 0.75000 1.00000
  Ni8 Ni 0.77985 0.76031 0.51954 1.00000
  Ni9 Ni 0.50000 0.25341 0.25344 1.00000
  Ni10 Ni 0.75923 0.23969 0.01954 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.30438 0.55438 0.25000 1.00000
  Rh2 Rh 0.69562 0.44562 0.75000 1.00000
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