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NiPd3PtW

Alexandria ALEX

Alex-ID: agm005023922 · Space group: Cmcm (#63)

Basic Information

Formula
NiPd3PtW
Alex-ID
agm005023922
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
177.44
ų
Cell a
2.7703
Å
Cell b
7.2480
Å
Cell c
9.0029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPd3PtW
Ni
2.00 · 16.7%
Pd
6.00 · 50.0%
Pt
2.00 · 16.7%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-81.6493
eV
Raw total energy
-81.6493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
14.4855
Total magnetisation
1.0957
μB

Additional Information

Prototype ID

ABCD3_473_spg63

Decomposition

Ni3(Pt2W)2 NiPt2W Ni7W2 Pd8W

Computed at

2022-07-06 10:02:13.811836

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: agm005023922).

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 agm005023922
data_agm005023922
_cell_length_a     2.77029
_cell_length_b     7.24802
_cell_length_c     9.00289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.01737
_cell_volume       177.43791
_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 0.77666 0.55332 0.75000 1.00000
  Ni2 Ni 0.22334 0.44668 0.25000 1.00000
  Pd1 Pd 0.66665 0.33329 0.49650 1.00000
  Pd2 Pd 0.33335 0.66671 0.50350 1.00000
  Pd3 Pd 0.33335 0.66671 0.99650 1.00000
  Pd4 Pd 0.66665 0.33329 0.00350 1.00000
  Pd5 Pd 0.11442 0.22884 0.75000 1.00000
  Pd6 Pd 0.88558 0.77116 0.25000 1.00000
  Pt1 Pt 0.43986 0.87971 0.75000 1.00000
  Pt2 Pt 0.56014 0.12029 0.25000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
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