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Nb2Ni17

Alexandria ALEX

Alex-ID: agm003286459 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nb2Ni17
Alex-ID
agm003286459
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.69
ų
Cell a
6.1331
Å
Cell b
6.1331
Å
Cell c
6.1331
Å
α angle
82.11
°
β angle
82.11
°
γ angle
82.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Ni17
Nb
2.00 · 10.5%
Ni
17.00 · 89.5%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-118.4905
eV
Raw total energy
-118.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
24.8146
Total magnetisation
4.4843
μB

Additional Information

Prototype ID

A2B17_1_spg166

Decomposition

NbNi3 Ni

Computed at

2022-01-14 15:02:30.207220

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: agm003286459).

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 agm003286459
data_agm003286459
_cell_length_a     6.13308
_cell_length_b     6.13308
_cell_length_c     6.13308
_cell_angle_alpha  82.11036
_cell_angle_beta   82.11036
_cell_angle_gamma  82.11036
_cell_volume       224.69225
_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 0.32450 0.32450 0.32450 1.00000
  Nb2 Nb 0.67550 0.67550 0.67550 1.00000
  Ni1 Ni 0.64987 0.64987 0.16029 1.00000
  Ni2 Ni 0.16029 0.64987 0.64987 1.00000
  Ni3 Ni 0.89807 0.89807 0.89807 1.00000
  Ni4 Ni 0.10193 0.10193 0.10193 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.00000 0.50000 0.00000 1.00000
  Ni7 Ni 0.50000 0.00000 0.00000 1.00000
  Ni8 Ni 0.30867 0.69133 0.00000 1.00000
  Ni9 Ni 0.69133 0.00000 0.30867 1.00000
  Ni10 Ni 0.00000 0.30867 0.69133 1.00000
  Ni11 Ni 0.69133 0.30867 0.00000 1.00000
  Ni12 Ni 0.30867 0.00000 0.69133 1.00000
  Ni13 Ni 0.00000 0.69133 0.30867 1.00000
  Ni14 Ni 0.83971 0.35013 0.35013 1.00000
  Ni15 Ni 0.35013 0.35013 0.83971 1.00000
  Ni16 Ni 0.35013 0.83971 0.35013 1.00000
  Ni17 Ni 0.64987 0.16029 0.64987 1.00000
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