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HEAS Data Platform · Materials Science Database

Ni4Pt

Alexandria ALEX

Alex-ID: agm008060461 · Space group: C2/m (#12)

Basic Information

Formula
Ni4Pt
Alex-ID
agm008060461
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
60.06
ų
Cell a
4.4375
Å
Cell b
4.4375
Å
Cell c
6.2571
Å
α angle
60.88
°
β angle
119.12
°
γ angle
145.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Pt
Ni
4.00 · 80.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.0187
eV/atom
Corrected total energy
-29.3173
eV
Raw total energy
-29.3173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.9826
Total magnetisation
3.1064
μB

Additional Information

Prototype ID

AB4_63_spg12

Decomposition

Ni3Pt Ni

Computed at

2025-04-16 16:47:18

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: agm008060461).

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 agm008060461
data_agm008060461
_cell_length_a     4.43749
_cell_length_b     4.43749
_cell_length_c     6.25705
_cell_angle_alpha  60.87568
_cell_angle_beta   119.12432
_cell_angle_gamma  145.48771
_cell_volume       60.06207
_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 0.39713 0.60287 0.59067 1.00000
  Ni2 Ni 0.80648 0.19352 0.21036 1.00000
  Ni3 Ni 0.19352 0.80648 0.78964 1.00000
  Ni4 Ni 0.60287 0.39713 0.40933 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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