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NiPt5

Alexandria ALEX

Alex-ID: agm017116274 · Space group: C2/m (#12)

Basic Information

Formula
NiPt5
Alex-ID
agm017116274
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.69
ų
Cell a
7.3432
Å
Cell b
7.3432
Å
Cell c
7.8757
Å
α angle
57.68
°
β angle
122.32
°
γ angle
149.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt5
Ni
2.00 · 16.7%
Pt
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-72.4170
eV
Raw total energy
-72.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
22.5026
Total magnetisation
4.1022
μB

Additional Information

Prototype ID

AB5_104_spg74

Decomposition

NiPt4 Pt

Computed at

2025-04-15 07:19:37

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: agm017116274).

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 agm017116274
data_agm017116274
_cell_length_a     7.34315
_cell_length_b     7.34315
_cell_length_c     7.87571
_cell_angle_alpha  57.67853
_cell_angle_beta   122.32147
_cell_angle_gamma  149.25031
_cell_volume       180.69044
_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 0.08212 0.91788 0.96121 1.00000
  Ni2 Ni 0.91788 0.08212 0.03879 1.00000
  Pt1 Pt 0.74900 0.25100 0.62791 1.00000
  Pt2 Pt 0.08164 0.91836 0.45204 1.00000
  Pt3 Pt 0.41867 0.58133 0.28442 1.00000
  Pt4 Pt 0.58133 0.41867 0.71558 1.00000
  Pt5 Pt 0.91836 0.08164 0.54796 1.00000
  Pt6 Pt 0.25100 0.74900 0.37209 1.00000
  Pt7 Pt 0.58106 0.41894 0.19722 1.00000
  Pt8 Pt 0.41894 0.58106 0.80278 1.00000
  Pt9 Pt 0.25103 0.74897 0.87908 1.00000
  Pt10 Pt 0.74897 0.25103 0.12092 1.00000
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