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Ni3Pd2W

Alexandria ALEX

Alex-ID: agm005852016 · Space group: Cmmm (#65)

Basic Information

Formula
Ni3Pd2W
Alex-ID
agm005852016
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.69
ų
Cell a
3.8270
Å
Cell b
7.3050
Å
Cell c
7.0158
Å
α angle
121.37
°
β angle
105.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Pd2W
Ni
6.00 · 50.0%
Pd
4.00 · 33.3%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-81.8419
eV
Raw total energy
-81.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.0748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_856_spg65

Decomposition

Pd8W Ni4W

Computed at

2023-08-23 10:02:05.494565

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: agm005852016).

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 agm005852016
data_agm005852016
_cell_length_a     3.82703
_cell_length_b     7.30501
_cell_length_c     7.01576
_cell_angle_alpha  121.37337
_cell_angle_beta   105.82766
_cell_angle_gamma  90.00000
_cell_volume       158.68523
_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 0.50000 0.25000 0.00000 1.00000
  Ni2 Ni 0.50000 0.75000 0.00000 1.00000
  Ni3 Ni 0.15859 0.40859 0.31718 1.00000
  Ni4 Ni 0.84141 0.09141 0.68282 1.00000
  Ni5 Ni 0.84141 0.59141 0.68282 1.00000
  Ni6 Ni 0.15859 0.90859 0.31718 1.00000
  Pd1 Pd 0.66160 0.66160 0.32320 1.00000
  Pd2 Pd 0.33840 0.83840 0.67680 1.00000
  Pd3 Pd 0.66160 0.16160 0.32320 1.00000
  Pd4 Pd 0.33840 0.33840 0.67680 1.00000
  W1 W 0.00000 0.50000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
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