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Ni6Pt8W

Alexandria ALEX

Alex-ID: agm006010972 · Space group: P-3 (#147)

Basic Information

Formula
Ni6Pt8W
Alex-ID
agm006010972
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
226.50
ų
Cell a
5.1011
Å
Cell b
7.1603
Å
Cell c
7.1603
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6Pt8W
Ni
6.00 · 40.0%
Pt
8.00 · 53.3%
W
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2689
eV/atom
Formation energy
0.1171
eV/atom
Corrected total energy
-94.6041
eV
Raw total energy
-94.6041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6378
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C8_78_spg147

Decomposition

Ni4Pt4W NiPt Ni2Pt6W

Computed at

2023-08-31 10:08:11.437321

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: agm006010972).

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 agm006010972
data_agm006010972
_cell_length_a     5.10114
_cell_length_b     7.16029
_cell_length_c     7.16029
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.49557
_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 0.64153 0.66964 0.03042 1.00000
  Ni2 Ni 0.64153 0.96958 0.63922 1.00000
  Ni3 Ni 0.64153 0.36078 0.33036 1.00000
  Ni4 Ni 0.35847 0.33036 0.96958 1.00000
  Ni5 Ni 0.35847 0.03042 0.36078 1.00000
  Ni6 Ni 0.35847 0.63922 0.66964 1.00000
  Pt1 Pt 0.85072 0.02066 0.31511 1.00000
  Pt2 Pt 0.85072 0.68489 0.70555 1.00000
  Pt3 Pt 0.85072 0.29445 0.97934 1.00000
  Pt4 Pt 0.14928 0.97934 0.68489 1.00000
  Pt5 Pt 0.14928 0.31511 0.29445 1.00000
  Pt6 Pt 0.14928 0.70555 0.02066 1.00000
  Pt7 Pt 0.61480 0.33333 0.66667 1.00000
  Pt8 Pt 0.38520 0.66667 0.33333 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
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