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Nb2Ni6Pt

Alexandria ALEX

Alex-ID: agm005671509 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Ni6Pt
Alex-ID
agm005671509
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.21
ų
Cell a
3.7381
Å
Cell b
6.0340
Å
Cell c
5.7698
Å
α angle
106.84
°
β angle
108.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ni6Pt
Nb
2.00 · 22.2%
Ni
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-62.9666
eV
Raw total energy
-62.9666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0690
eV
DOS at Fermi level
7.3002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

NbNi4Pt NbNi2Pt NbNi3

Computed at

2023-07-08 22:25:50.892990

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: agm005671509).

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 agm005671509
data_agm005671509
_cell_length_a     3.73810
_cell_length_b     6.03400
_cell_length_c     5.76983
_cell_angle_alpha  106.84278
_cell_angle_beta   108.90104
_cell_angle_gamma  90.00000
_cell_volume       117.20864
_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 0.93471 0.16838 0.86942 1.00000
  Nb2 Nb 0.06529 0.83162 0.13058 1.00000
  Ni1 Ni 0.38907 0.83533 0.77814 1.00000
  Ni2 Ni 0.61093 0.16467 0.22186 1.00000
  Ni3 Ni 0.72722 0.83280 0.45444 1.00000
  Ni4 Ni 0.17258 0.50135 0.34517 1.00000
  Ni5 Ni 0.27278 0.16720 0.54556 1.00000
  Ni6 Ni 0.82742 0.49865 0.65483 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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