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Nb(Ni3Ir)2

Alexandria ALEX

Alex-ID: agm005690839 · Space group: C2/m (#12)

Basic Information

Formula
Nb(Ni3Ir)2
Alex-ID
agm005690839
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.68
ų
Cell a
2.6928
Å
Cell b
6.6475
Å
Cell c
7.3061
Å
α angle
62.94
°
β angle
85.46
°
γ angle
79.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(Ni3Ir)2
Nb
1.00 · 11.1%
Ni
6.00 · 66.7%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-62.2252
eV
Raw total energy
-62.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4495
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

NbNi2Ir NbIr3 Ni

Computed at

2023-07-08 22:26:30.283608

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: agm005690839).

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 agm005690839
data_agm005690839
_cell_length_a     2.69278
_cell_length_b     6.64746
_cell_length_c     7.30606
_cell_angle_alpha  62.94065
_cell_angle_beta   85.45675
_cell_angle_gamma  79.97220
_cell_volume       114.68479
_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 0.13245 0.82856 0.68480 1.00000
  Ni2 Ni 0.86755 0.17144 0.31520 1.00000
  Ni3 Ni 0.33924 0.34541 0.00000 1.00000
  Ni4 Ni 0.13245 0.51336 0.31520 1.00000
  Ni5 Ni 0.86755 0.48664 0.68480 1.00000
  Ni6 Ni 0.66076 0.65459 1.00000 1.00000
  Ir1 Ir 0.50000 0.81844 0.36312 1.00000
  Ir2 Ir 0.50000 0.18156 0.63688 1.00000
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