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Nb4Ir2N

Alexandria ALEX

Alex-ID: agm006054841 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Nb4Ir2N
Alex-ID
agm006054841
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
432.72
ų
Cell a
8.4900
Å
Cell b
8.4900
Å
Cell c
8.4900
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Ir2N
Nb
16.00 · 57.1%
Ir
8.00 · 28.6%
N
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.6868
eV/atom
Corrected total energy
-283.0431
eV
Raw total energy
-283.0431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
28.5644
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_146_spg227

Decomposition

NbIr Nb2N

Computed at

2023-10-14 06:02:14

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: agm006054841).

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 agm006054841
data_agm006054841
_cell_length_a     8.48998
_cell_length_b     8.48998
_cell_length_c     8.48998
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       432.71787
_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 0.06714 0.06714 0.43286 1.00000
  Nb2 Nb 0.62500 0.12500 0.62500 1.00000
  Nb3 Nb 0.18286 0.81714 0.81714 1.00000
  Nb4 Nb 0.06714 0.43286 0.06714 1.00000
  Nb5 Nb 0.43286 0.43286 0.06714 1.00000
  Nb6 Nb 0.81714 0.18286 0.18286 1.00000
  Nb7 Nb 0.18286 0.81714 0.18286 1.00000
  Nb8 Nb 0.18286 0.18286 0.81714 1.00000
  Nb9 Nb 0.43286 0.06714 0.06714 1.00000
  Nb10 Nb 0.81714 0.81714 0.18286 1.00000
  Nb11 Nb 0.62500 0.62500 0.12500 1.00000
  Nb12 Nb 0.06714 0.43286 0.43286 1.00000
  Nb13 Nb 0.43286 0.06714 0.43286 1.00000
  Nb14 Nb 0.81714 0.18286 0.81714 1.00000
  Nb15 Nb 0.62500 0.62500 0.62500 1.00000
  Nb16 Nb 0.12500 0.62500 0.62500 1.00000
  Ir1 Ir 0.41177 0.41177 0.76470 1.00000
  Ir2 Ir 0.41177 0.76470 0.41177 1.00000
  Ir3 Ir 0.41177 0.41177 0.41177 1.00000
  Ir4 Ir 0.83823 0.83823 0.83823 1.00000
  Ir5 Ir 0.83823 0.83823 0.48530 1.00000
  Ir6 Ir 0.48530 0.83823 0.83823 1.00000
  Ir7 Ir 0.76470 0.41177 0.41177 1.00000
  Ir8 Ir 0.83823 0.48530 0.83823 1.00000
  N1 N 0.62500 0.12500 0.12500 1.00000
  N2 N 0.12500 0.62500 0.12500 1.00000
  N3 N 0.12500 0.12500 0.12500 1.00000
  N4 N 0.12500 0.12500 0.62500 1.00000
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