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Ni6PPt

Alexandria ALEX

Alex-ID: agm005489742 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ni6PPt
Alex-ID
agm005489742
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
95.50
ų
Cell a
4.6071
Å
Cell b
4.6071
Å
Cell c
4.6071
Å
α angle
82.53
°
β angle
82.53
°
γ angle
82.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6PPt
Ni
6.00 · 75.0%
P
1.00 · 12.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-46.4503
eV
Raw total energy
-46.4503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
11.7034
Total magnetisation
2.1433
μB

Additional Information

Prototype ID

ABC6_178_spg148

Decomposition

Ni3P Ni3Pt

Computed at

2023-03-19 03:15:18.976565

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: agm005489742).

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 agm005489742
data_agm005489742
_cell_length_a     4.60706
_cell_length_b     4.60706
_cell_length_c     4.60706
_cell_angle_alpha  82.53409
_cell_angle_beta   82.53409
_cell_angle_gamma  82.53409
_cell_volume       95.49627
_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 0.96800 0.46680 0.26172 1.00000
  Ni2 Ni 0.46680 0.26172 0.96800 1.00000
  Ni3 Ni 0.26172 0.96800 0.46680 1.00000
  Ni4 Ni 0.03200 0.53320 0.73828 1.00000
  Ni5 Ni 0.53320 0.73828 0.03200 1.00000
  Ni6 Ni 0.73828 0.03200 0.53320 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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