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Ti2NbN4

Alexandria ALEX

Alex-ID: agm003452736 · Space group: Cmcm (#63)

Basic Information

Formula
Ti2NbN4
Alex-ID
agm003452736
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.02
ų
Cell a
2.9172
Å
Cell b
5.1137
Å
Cell c
10.0030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NbN4
Ti
4.00 · 28.6%
Nb
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.4512
eV/atom
Corrected total energy
-135.6552
eV
Raw total energy
-135.6552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Ti3(NbN3)2 Ti5N6 N2

Computed at

2022-02-18 08:25:21.840211

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: agm003452736).

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 agm003452736
data_agm003452736
_cell_length_a     2.91722
_cell_length_b     5.11372
_cell_length_c     10.00298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.57284
_cell_volume       143.02386
_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 0.12765 0.25531 0.42842 1.00000
  Ti2 Ti 0.87235 0.74469 0.92842 1.00000
  Ti3 Ti 0.12765 0.25531 0.07158 1.00000
  Ti4 Ti 0.87235 0.74469 0.57158 1.00000
  Nb1 Nb 0.62606 0.25212 0.75000 1.00000
  Nb2 Nb 0.37394 0.74788 0.25000 1.00000
  N1 N 0.77198 0.54396 0.12110 1.00000
  N2 N 0.77198 0.54396 0.37890 1.00000
  N3 N 0.22802 0.45604 0.87890 1.00000
  N4 N 0.22802 0.45604 0.62110 1.00000
  N5 N 0.96855 0.93711 0.75000 1.00000
  N6 N 0.03145 0.06289 0.25000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.50000 0.00000 0.50000 1.00000
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