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HEAS Data Platform · Materials Science Database

Nb2SiN

Alexandria ALEX

Alex-ID: agm002861561 · Space group: I-42d (#122)

Basic Information

Formula
Nb2SiN
Alex-ID
agm002861561
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.68
ų
Cell a
5.1853
Å
Cell b
5.1853
Å
Cell c
6.4502
Å
α angle
66.30
°
β angle
66.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2SiN
Nb
4.00 · 50.0%
Si
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8005
eV/atom
Formation energy
-0.1824
eV/atom
Corrected total energy
-68.4889
eV
Raw total energy
-68.4889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1070
eV
DOS at Fermi level
6.7165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Nb5Si3N Si3N4 NbN

Computed at

2016-12-30 16:39:07

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: agm002861561).

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 agm002861561
data_agm002861561
_cell_length_a     5.18526
_cell_length_b     5.18526
_cell_length_c     6.45025
_cell_angle_alpha  66.30030
_cell_angle_beta   66.30030
_cell_angle_gamma  90.00000
_cell_volume       142.68402
_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 0.54393 0.12500 0.25000 1.00000
  Nb2 Nb 0.20607 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.45607 0.75000 1.00000
  Nb4 Nb 0.87500 0.79393 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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