Navigation

HEAS Data Platform · Materials Science Database

NiPt2

Alexandria ALEX

Alex-ID: agm003209658 · Space group: C2/c (#15)

Basic Information

Formula
NiPt2
Alex-ID
agm003209658
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.27
ų
Cell a
7.2008
Å
Cell b
5.4531
Å
Cell c
4.7402
Å
α angle
90.00
°
β angle
89.90
°
γ angle
112.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt2
Ni
4.00 · 33.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.0157
eV/atom
Corrected total energy
-72.0286
eV
Raw total energy
-72.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.4517
Total magnetisation
5.4453
μB

Additional Information

Prototype ID

AB2_390_spg15

Decomposition

NiPt4 NiPt

Computed at

2021-12-04 08:42:51.136122

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: agm003209658).

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 agm003209658
data_agm003209658
_cell_length_a     7.20083
_cell_length_b     5.45311
_cell_length_c     4.74020
_cell_angle_alpha  90.00000
_cell_angle_beta   89.89827
_cell_angle_gamma  112.24968
_cell_volume       172.27366
_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 0.00665 0.00658 0.99792 1.00000
  Ni2 Ni 0.32669 0.41009 0.16875 1.00000
  Ni3 Ni 0.00665 0.25007 0.49792 1.00000
  Ni4 Ni 0.32669 0.16660 0.66875 1.00000
  Pt1 Pt 0.67137 0.83804 0.32937 1.00000
  Pt2 Pt 0.32651 0.64871 0.65973 1.00000
  Pt3 Pt 0.67137 0.08333 0.82937 1.00000
  Pt4 Pt 0.00682 0.48887 0.00694 1.00000
  Pt5 Pt 0.32651 0.92780 0.15973 1.00000
  Pt6 Pt 0.66197 0.33334 0.33730 1.00000
  Pt7 Pt 0.00682 0.76795 0.50694 1.00000
  Pt8 Pt 0.66197 0.57863 0.83730 1.00000
Get direct link