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Ni6Pt2Rh

Alexandria ALEX

Alex-ID: agm005671556 · Space group: C2/c (#15)

Basic Information

Formula
Ni6Pt2Rh
Alex-ID
agm005671556
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
232.85
ų
Cell a
7.5306
Å
Cell b
6.8376
Å
Cell c
6.8376
Å
α angle
68.28
°
β angle
125.54
°
γ angle
125.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6Pt2Rh
Ni
12.00 · 66.7%
Pt
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
0.1210
eV/atom
Corrected total energy
-106.2828
eV
Raw total energy
-106.2828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
32.0724
Total magnetisation
12.2414
μB

Additional Information

Prototype ID

AB2C6_1733_spg72

Decomposition

Ni3Pt Rh

Computed at

2023-07-09 05:10:53.047444

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: agm005671556).

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 agm005671556
data_agm005671556
_cell_length_a     7.53062
_cell_length_b     6.83760
_cell_length_c     6.83760
_cell_angle_alpha  68.28300
_cell_angle_beta   125.53886
_cell_angle_gamma  125.53886
_cell_volume       232.85036
_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 0.41681 0.13649 0.69064 1.00000
  Ni2 Ni 0.08319 0.30936 0.86351 1.00000
  Ni3 Ni 0.58319 0.86351 0.30936 1.00000
  Ni4 Ni 0.91681 0.69064 0.13649 1.00000
  Ni5 Ni 0.03786 0.18736 0.53017 1.00000
  Ni6 Ni 0.46214 0.46983 0.81264 1.00000
  Ni7 Ni 0.96214 0.81264 0.46983 1.00000
  Ni8 Ni 0.53786 0.53017 0.18736 1.00000
  Ni9 Ni 0.21303 0.11766 0.26973 1.00000
  Ni10 Ni 0.28697 0.73027 0.88234 1.00000
  Ni11 Ni 0.78697 0.88234 0.73027 1.00000
  Ni12 Ni 0.71303 0.26973 0.11766 1.00000
  Pt1 Pt 0.17606 0.47387 0.22698 1.00000
  Pt2 Pt 0.32394 0.77302 0.52613 1.00000
  Pt3 Pt 0.82394 0.52613 0.77302 1.00000
  Pt4 Pt 0.67606 0.22698 0.47387 1.00000
  Rh1 Rh 0.25000 0.01915 0.98085 1.00000
  Rh2 Rh 0.75000 0.98085 0.01915 1.00000
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