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NiPt5

Alexandria ALEX

Alex-ID: agm005546441 · Space group: Immm (#71)

Basic Information

Formula
NiPt5
Alex-ID
agm005546441
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.35
ų
Cell a
4.6229
Å
Cell b
5.1702
Å
Cell c
5.1702
Å
α angle
62.38
°
β angle
63.44
°
γ angle
63.44
°

Composition

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

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
0.1616
eV/atom
Corrected total energy
-35.2542
eV
Raw total energy
-35.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.8805
Total magnetisation
1.4333
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

NiPt4 Pt

Computed at

2023-05-29 05:42:14.183474

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: agm005546441).

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 agm005546441
data_agm005546441
_cell_length_a     4.62289
_cell_length_b     5.17023
_cell_length_c     5.17023
_cell_angle_alpha  62.38343
_cell_angle_beta   63.44423
_cell_angle_gamma  63.44432
_cell_volume       93.35324
_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 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.17195 0.57884 0.07726 1.00000
  Pt2 Pt 0.17195 0.07726 0.57884 1.00000
  Pt3 Pt 0.82805 0.92274 0.42116 1.00000
  Pt4 Pt 0.82805 0.42116 0.92274 1.00000
  Pt5 Pt 0.50000 0.00000 0.00000 1.00000
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