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Ni5Pt3

Alexandria ALEX

Alex-ID: agm005494530 · Space group: P4/mmm (#123)

Basic Information

Formula
Ni5Pt3
Alex-ID
agm005494530
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
102.82
ų
Cell a
2.6952
Å
Cell b
2.6952
Å
Cell c
14.1550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Pt3
Ni
5.00 · 62.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-46.9757
eV
Raw total energy
-46.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.1089
Total magnetisation
4.2843
μB

Additional Information

Prototype ID

A3B5_4_spg123

Decomposition

Ni3Pt NiPt

Computed at

2023-03-19 02:58:27.721734

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: agm005494530).

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 agm005494530
data_agm005494530
_cell_length_a     2.69522
_cell_length_b     2.69522
_cell_length_c     14.15498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.82465
_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 0.77854 1.00000
  Ni2 Ni 0.50000 0.50000 0.88922 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.11078 1.00000
  Ni5 Ni 0.00000 0.00000 0.22146 1.00000
  Pt1 Pt 0.50000 0.50000 0.35004 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.64996 1.00000
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