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Ni3Pt2

Alexandria ALEX

Alex-ID: agm003205083 · Space group: P-1 (#2)

Basic Information

Formula
Ni3Pt2
Alex-ID
agm003205083
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.31
ų
Cell a
5.8368
Å
Cell b
5.3461
Å
Cell c
4.5890
Å
α angle
72.75
°
β angle
83.12
°
γ angle
103.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Pt2
Ni
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.0326
eV/atom
Corrected total energy
-59.3810
eV
Raw total energy
-59.3810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
16.1994
Total magnetisation
5.7801
μB

Additional Information

Prototype ID

A2B3_78_spg2

Decomposition

Ni3Pt NiPt

Computed at

2021-12-03 21:08:53.121400

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: agm003205083).

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 agm003205083
data_agm003205083
_cell_length_a     5.83685
_cell_length_b     5.34607
_cell_length_c     4.58904
_cell_angle_alpha  72.75225
_cell_angle_beta   83.12010
_cell_angle_gamma  103.34754
_cell_volume       130.30505
_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 0.99610 0.00974 0.99520 1.00000
  Ni2 Ni 0.61075 0.10196 0.19803 1.00000
  Ni3 Ni 0.18925 0.19804 0.40197 1.00000
  Ni4 Ni 0.80390 0.29026 0.60480 1.00000
  Ni5 Ni 0.99429 0.48780 0.99911 1.00000
  Ni6 Ni 0.80571 0.81220 0.60089 1.00000
  Pt1 Pt 0.39708 0.39265 0.81301 1.00000
  Pt2 Pt 0.62089 0.60327 0.20428 1.00000
  Pt3 Pt 0.17911 0.69673 0.39572 1.00000
  Pt4 Pt 0.40292 0.90735 0.78699 1.00000
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