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Ti(NbN2)3

Alexandria ALEX

Alex-ID: agm016790475 · Space group: P2_1/m (#11)

Basic Information

Formula
Ti(NbN2)3
Alex-ID
agm016790475
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
216.18
ų
Cell a
3.0672
Å
Cell b
8.6688
Å
Cell c
8.5586
Å
α angle
71.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbN2)3
Ti
2.00 · 10.0%
Nb
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-1.0617
eV/atom
Corrected total energy
-192.8722
eV
Raw total energy
-192.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.6905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_56_spg11

Decomposition

Ti3(NbN3)2 Nb5N6 N2

Computed at

2024-10-15 04:06:10.870604

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: agm016790475).

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 agm016790475
data_agm016790475
_cell_length_a     3.06720
_cell_length_b     8.66884
_cell_length_c     8.55862
_cell_angle_alpha  71.80002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.18104
_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
  Ti1 Ti 0.75000 0.81403 0.04518 1.00000
  Ti2 Ti 0.25000 0.18597 0.95482 1.00000
  Nb1 Nb 0.75000 0.67570 0.41980 1.00000
  Nb2 Nb 0.25000 0.32430 0.58020 1.00000
  Nb3 Nb 0.75000 0.98175 0.68908 1.00000
  Nb4 Nb 0.25000 0.01825 0.31092 1.00000
  Nb5 Nb 0.75000 0.42576 0.16770 1.00000
  Nb6 Nb 0.25000 0.57424 0.83230 1.00000
  N1 N 0.75000 0.88931 0.47345 1.00000
  N2 N 0.25000 0.11069 0.52655 1.00000
  N3 N 0.75000 0.40005 0.92102 1.00000
  N4 N 0.25000 0.59995 0.07898 1.00000
  N5 N 0.75000 0.43003 0.40237 1.00000
  N6 N 0.25000 0.56997 0.59763 1.00000
  N7 N 0.75000 0.22758 0.74820 1.00000
  N8 N 0.25000 0.77242 0.25180 1.00000
  N9 N 0.75000 0.03684 0.11310 1.00000
  N10 N 0.25000 0.96316 0.88690 1.00000
  N11 N 0.75000 0.74534 0.80741 1.00000
  N12 N 0.25000 0.25466 0.19259 1.00000
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