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Ni8PtRh6

Alexandria ALEX

Alex-ID: agm006036618 · Space group: P-1 (#2)

Basic Information

Formula
Ni8PtRh6
Alex-ID
agm006036618
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.19
ų
Cell a
6.9268
Å
Cell b
6.9323
Å
Cell c
6.9340
Å
α angle
38.29
°
β angle
85.81
°
γ angle
73.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8PtRh6
Ni
8.00 · 53.3%
Pt
1.00 · 6.7%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-96.0383
eV
Raw total energy
-96.0383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
27.2545
Total magnetisation
8.4162
μB

Additional Information

Prototype ID

AB6C8_190_spg2

Decomposition

Ni3Pt Ni Rh

Computed at

2023-08-31 10:19:28.462354

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: agm006036618).

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 agm006036618
data_agm006036618
_cell_length_a     6.92684
_cell_length_b     6.93227
_cell_length_c     6.93403
_cell_angle_alpha  38.29369
_cell_angle_beta   85.80942
_cell_angle_gamma  73.38530
_cell_volume       191.19143
_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 0.66550 0.06421 0.40458 1.00000
  Ni2 Ni 0.66752 0.26692 0.59482 1.00000
  Ni3 Ni 0.00157 0.59986 0.60109 1.00000
  Ni4 Ni 0.66733 0.66795 0.99926 1.00000
  Ni5 Ni 0.33267 0.33205 0.00074 1.00000
  Ni6 Ni 0.99843 0.40014 0.39891 1.00000
  Ni7 Ni 0.33248 0.73308 0.40518 1.00000
  Ni8 Ni 0.33450 0.93579 0.59542 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33727 0.13923 0.79354 1.00000
  Rh2 Rh 0.00138 0.19976 0.20457 1.00000
  Rh3 Rh 0.34279 0.52379 0.20157 1.00000
  Rh4 Rh 0.65721 0.47621 0.79843 1.00000
  Rh5 Rh 0.99862 0.80024 0.79543 1.00000
  Rh6 Rh 0.66273 0.86077 0.20646 1.00000
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