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HEAS Data Platform · Materials Science Database

Nb(NiPt2)2

Alexandria ALEX

Alex-ID: agm003457366 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb(NiPt2)2
Alex-ID
agm003457366
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.88
ų
Cell a
5.6549
Å
Cell b
5.2706
Å
Cell c
5.2706
Å
α angle
73.27
°
β angle
57.56
°
γ angle
57.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(NiPt2)2
Nb
1.00 · 14.3%
Ni
2.00 · 28.6%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3606
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-46.2350
eV
Raw total energy
-46.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8844
Total magnetisation
0.9817
μB

Additional Information

Prototype ID

AB2C4_1171_spg107

Decomposition

NbPt5 Ni3Pt NbPt3

Computed at

2022-02-18 04:41:31.661326

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: agm003457366).

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 agm003457366
data_agm003457366
_cell_length_a     5.65490
_cell_length_b     5.27061
_cell_length_c     5.27061
_cell_angle_alpha  73.27464
_cell_angle_beta   57.55734
_cell_angle_gamma  57.55734
_cell_volume       111.88163
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00001 1.00000
  Pt2 Pt 1.00000 0.00001 0.50000 1.00000
  Pt3 Pt 0.50000 0.99999 0.50000 1.00000
  Pt4 Pt 0.00000 0.50000 0.99999 1.00000
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