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Ni2Pt3W

Alexandria ALEX

Alex-ID: agm005772722 · Space group: Cmcm (#63)

Basic Information

Formula
Ni2Pt3W
Alex-ID
agm005772722
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
173.29
ų
Cell a
4.7891
Å
Cell b
5.4977
Å
Cell c
7.1325
Å
α angle
112.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Pt3W
Ni
4.00 · 33.3%
Pt
6.00 · 50.0%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-86.7660
eV
Raw total energy
-86.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
10.3094
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_678_spg63

Decomposition

Ni(Pt3W)2 NiPt2W Ni4Pt4W

Computed at

2023-08-23 06:55:43.968339

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: agm005772722).

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 agm005772722
data_agm005772722
_cell_length_a     4.78913
_cell_length_b     5.49772
_cell_length_c     7.13251
_cell_angle_alpha  112.66850
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       173.28705
_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 1.00000 0.73105 1.00000 1.00000
  Ni2 Ni 0.50000 0.26895 0.00000 1.00000
  Ni3 Ni 0.00000 0.26895 0.00000 1.00000
  Ni4 Ni 0.50000 0.73105 1.00000 1.00000
  Pt1 Pt 0.75000 0.86375 0.72749 1.00000
  Pt2 Pt 0.25000 0.13625 0.27251 1.00000
  Pt3 Pt 0.75000 0.92252 0.35421 1.00000
  Pt4 Pt 0.25000 0.07748 0.64579 1.00000
  Pt5 Pt 0.75000 0.43169 0.35421 1.00000
  Pt6 Pt 0.25000 0.56831 0.64579 1.00000
  W1 W 0.75000 0.35744 0.71488 1.00000
  W2 W 0.25000 0.64256 0.28512 1.00000
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