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Ni7PdPt2

Alexandria ALEX

Alex-ID: agm005861237 · Space group: P-1 (#2)

Basic Information

Formula
Ni7PdPt2
Alex-ID
agm005861237
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.44
ų
Cell a
4.2834
Å
Cell b
6.2368
Å
Cell c
6.0033
Å
α angle
112.17
°
β angle
104.30
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7PdPt2
Ni
7.00 · 70.0%
Pd
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
0.1438
eV/atom
Corrected total energy
-56.4181
eV
Raw total energy
-56.4181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.6453
Total magnetisation
5.8304
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

Ni3Pt Ni Pd

Computed at

2023-07-26 13:46:08.164456

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: agm005861237).

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 agm005861237
data_agm005861237
_cell_length_a     4.28336
_cell_length_b     6.23676
_cell_length_c     6.00334
_cell_angle_alpha  112.17172
_cell_angle_beta   104.29506
_cell_angle_gamma  105.79921
_cell_volume       131.44334
_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 0.05738 0.82363 0.33297 1.00000
  Ni2 Ni 0.94262 0.17637 0.66703 1.00000
  Ni3 Ni 0.13283 0.62249 0.73297 1.00000
  Ni4 Ni 0.86717 0.37751 0.26703 1.00000
  Ni5 Ni 0.54492 0.93565 0.19323 1.00000
  Ni6 Ni 0.45508 0.06435 0.80677 1.00000
  Ni7 Ni 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.55637 0.70093 0.47329 1.00000
  Pt2 Pt 0.44363 0.29907 0.52671 1.00000
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