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NiPt2

Alexandria ALEX

Alex-ID: agm005482843 · Space group: I4/mcm (#140)

Basic Information

Formula
NiPt2
Alex-ID
agm005482843
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
86.98
ų
Cell a
4.9018
Å
Cell b
4.9018
Å
Cell c
4.9018
Å
α angle
103.29
°
β angle
103.29
°
γ angle
122.69
°

Composition

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

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-35.1672
eV
Raw total energy
-35.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.4378
Total magnetisation
2.9648
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

NiPt4 NiPt

Computed at

2023-03-21 16:22:58.282269

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: agm005482843).

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 agm005482843
data_agm005482843
_cell_length_a     4.90179
_cell_length_b     4.90179
_cell_length_c     4.90179
_cell_angle_alpha  103.29439
_cell_angle_beta   103.29439
_cell_angle_gamma  122.68985
_cell_volume       86.98259
_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 0.25000 0.25000 0.00000 1.00000
  Ni2 Ni 0.75000 0.75000 0.00000 1.00000
  Pt1 Pt 0.65474 0.84526 0.50000 1.00000
  Pt2 Pt 0.15474 0.65474 0.80949 1.00000
  Pt3 Pt 0.84526 0.34526 0.19051 1.00000
  Pt4 Pt 0.34526 0.15474 0.50000 1.00000
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