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NiPt2

Alexandria ALEX

Alex-ID: agm005472277 · Space group: I4_1/amd (#141)

Basic Information

Formula
NiPt2
Alex-ID
agm005472277
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
88.11
ų
Cell a
12.0461
Å
Cell b
12.0461
Å
Cell c
12.0461
Å
α angle
167.02
°
β angle
167.02
°
γ angle
18.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt2
Ni
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-35.7464
eV
Raw total energy
-35.7464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.3950
Total magnetisation
2.6642
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

NiPt4 NiPt

Computed at

2023-03-21 16:53:09.245136

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: agm005472277).

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 agm005472277
data_agm005472277
_cell_length_a     12.04608
_cell_length_b     12.04608
_cell_length_c     12.04608
_cell_angle_alpha  167.02488
_cell_angle_beta   167.02488
_cell_angle_gamma  18.38924
_cell_volume       88.11340
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.57523 0.57523 0.00000 1.00000
  Pt2 Pt 0.17477 0.67477 0.50000 1.00000
  Pt3 Pt 0.42477 0.42477 0.00000 1.00000
  Pt4 Pt 0.32523 0.82523 0.50000 1.00000
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