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HEAS Data Platform · Materials Science Database

Nb(NiPt3)2

Alexandria ALEX

Alex-ID: agm005671489 · Space group: C2/m (#12)

Basic Information

Formula
Nb(NiPt3)2
Alex-ID
agm005671489
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.19
ų
Cell a
3.8876
Å
Cell b
6.1857
Å
Cell c
6.2136
Å
α angle
108.01
°
β angle
108.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(NiPt3)2
Nb
1.00 · 11.1%
Ni
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.3056
eV/atom
Corrected total energy
-60.9163
eV
Raw total energy
-60.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.4409
Total magnetisation
-0.0063
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

NbPt5 Ni3Pt NiPt

Computed at

2023-07-08 21:26:59.237504

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: agm005671489).

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 agm005671489
data_agm005671489
_cell_length_a     3.88760
_cell_length_b     6.18573
_cell_length_c     6.21356
_cell_angle_alpha  108.00949
_cell_angle_beta   108.22996
_cell_angle_gamma  90.00000
_cell_volume       134.19231
_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
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.94741 0.16897 0.89482 1.00000
  Ni2 Ni 0.05259 0.83103 0.10518 1.00000
  Pt1 Pt 0.39373 0.83431 0.78746 1.00000
  Pt2 Pt 0.60627 0.16569 0.21254 1.00000
  Pt3 Pt 0.71981 0.83432 0.43962 1.00000
  Pt4 Pt 0.15822 0.50198 0.31644 1.00000
  Pt5 Pt 0.28019 0.16568 0.56038 1.00000
  Pt6 Pt 0.84178 0.49802 0.68356 1.00000
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