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Ni13Pt2

Alexandria ALEX

Alex-ID: agm003285641 · Space group: P-1 (#2)

Basic Information

Formula
Ni13Pt2
Alex-ID
agm003285641
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.01
ų
Cell a
4.3733
Å
Cell b
6.6447
Å
Cell c
7.9876
Å
α angle
126.63
°
β angle
100.39
°
γ angle
90.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni13Pt2
Ni
13.00 · 86.7%
Pt
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
0.0589
eV/atom
Corrected total energy
-86.4823
eV
Raw total energy
-86.4823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
21.5862
Total magnetisation
8.9220
μB

Additional Information

Prototype ID

A2B13_102_spg2

Decomposition

Ni3Pt Ni

Computed at

2022-01-16 13:30:21.197163

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: agm003285641).

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 agm003285641
data_agm003285641
_cell_length_a     4.37332
_cell_length_b     6.64468
_cell_length_c     7.98755
_cell_angle_alpha  126.63141
_cell_angle_beta   100.38592
_cell_angle_gamma  90.83408
_cell_volume       181.01015
_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 0.74249 0.74535 0.24274 1.00000
  Ni2 Ni 0.25751 0.25465 0.75726 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.30887 0.80212 0.43060 1.00000
  Ni5 Ni 0.69113 0.19788 0.56940 1.00000
  Ni6 Ni 0.06466 0.56529 0.69309 1.00000
  Ni7 Ni 0.93534 0.43471 0.30691 1.00000
  Ni8 Ni 0.37689 0.37716 0.12824 1.00000
  Ni9 Ni 0.62311 0.62284 0.87176 1.00000
  Ni10 Ni 0.43688 0.93632 0.81684 1.00000
  Ni11 Ni 0.56312 0.06368 0.18316 1.00000
  Ni12 Ni 0.81352 0.31661 0.94234 1.00000
  Ni13 Ni 0.18648 0.68339 0.05766 1.00000
  Pt1 Pt 0.86395 0.86291 0.62030 1.00000
  Pt2 Pt 0.13605 0.13709 0.37970 1.00000
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