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NiPPt2

Alexandria ALEX

Alex-ID: agm005489678 · Space group: Fmmm (#69)

Basic Information

Formula
NiPPt2
Alex-ID
agm005489678
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
110.92
ų
Cell a
5.4329
Å
Cell b
5.4158
Å
Cell c
5.3343
Å
α angle
60.71
°
β angle
60.39
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPPt2
Ni
2.00 · 25.0%
P
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-48.3900
eV
Raw total energy
-48.3900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
4.2876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7825_spg69

Decomposition

NiPt4 Ni2PPt P2Pt5

Computed at

2023-03-19 03:15:11.186532

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: agm005489678).

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 agm005489678
data_agm005489678
_cell_length_a     5.43294
_cell_length_b     5.41579
_cell_length_c     5.33432
_cell_angle_alpha  60.70825
_cell_angle_beta   60.38730
_cell_angle_gamma  58.90445
_cell_volume       110.92201
_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 0.83342 0.16658 0.16658 1.00000
  Ni2 Ni 0.16658 0.83342 0.83342 1.00000
  P1 P 0.76019 0.76019 0.23981 1.00000
  P2 P 0.23981 0.23981 0.76019 1.00000
  Pt1 Pt 0.67863 0.32137 0.67863 1.00000
  Pt2 Pt 0.32137 0.67863 0.32137 1.00000
  Pt3 Pt 0.25000 0.25000 0.25000 1.00000
  Pt4 Pt 0.75000 0.75000 0.75000 1.00000
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