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Nb5InN6

Alexandria ALEX

Alex-ID: agm049286372 · Space group: C2/m (#12)

Basic Information

Formula
Nb5InN6
Alex-ID
agm049286372
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.35
ų
Cell a
5.4276
Å
Cell b
5.4276
Å
Cell c
5.4689
Å
α angle
81.11
°
β angle
81.11
°
γ angle
117.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5InN6
Nb
5.00 · 41.7%
In
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3583
eV/atom
Formation energy
-0.7720
eV/atom
Corrected total energy
-110.0973
eV
Raw total energy
-110.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Nb5N6 In

Computed at

2024-08-14 21:03:19.121174

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: agm049286372).

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 agm049286372
data_agm049286372
_cell_length_a     5.42765
_cell_length_b     5.42765
_cell_length_c     5.46895
_cell_angle_alpha  81.11179
_cell_angle_beta   81.11179
_cell_angle_gamma  117.54864
_cell_volume       136.35280
_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 0.65143 0.34857 0.50000 1.00000
  Nb2 Nb 0.34857 0.65143 0.50000 1.00000
  Nb3 Nb 0.81515 0.18485 0.00000 1.00000
  Nb4 Nb 0.18485 0.81515 0.00000 1.00000
  Nb5 Nb 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  N1 N 0.59322 0.92809 0.74116 1.00000
  N2 N 0.76775 0.76775 0.22952 1.00000
  N3 N 0.40678 0.07191 0.25884 1.00000
  N4 N 0.92809 0.59322 0.74116 1.00000
  N5 N 0.23225 0.23225 0.77048 1.00000
  N6 N 0.07191 0.40678 0.25884 1.00000
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