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NiPt5

Alexandria ALEX

Alex-ID: agm010131348 · Space group: C2/m (#12)

Basic Information

Formula
NiPt5
Alex-ID
agm010131348
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.25
ų
Cell a
4.8062
Å
Cell b
4.8062
Å
Cell c
7.7281
Å
α angle
66.37
°
β angle
66.37
°
γ angle
33.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt5
Ni
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-36.1932
eV
Raw total energy
-36.1932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.7068
Total magnetisation
2.0902
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

NiPt4 Pt

Computed at

2024-05-04 14:45:12.391861

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: agm010131348).

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 agm010131348
data_agm010131348
_cell_length_a     4.80619
_cell_length_b     4.80619
_cell_length_c     7.72810
_cell_angle_alpha  66.36986
_cell_angle_beta   66.36986
_cell_angle_gamma  33.83193
_cell_volume       90.24633
_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 0.00000 1.00000
  Pt1 Pt 0.66231 0.66231 0.16002 1.00000
  Pt2 Pt 0.33538 0.33538 0.32212 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.66462 0.66462 0.67788 1.00000
  Pt5 Pt 0.33769 0.33769 0.83998 1.00000
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