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Ti3NbN4

Alexandria ALEX

Alex-ID: agm017491657 · Space group: Cmmm (#65)

Basic Information

Formula
Ti3NbN4
Alex-ID
agm017491657
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
79.86
ų
Cell a
5.2850
Å
Cell b
5.2850
Å
Cell c
3.0320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3NbN4
Ti
3.00 · 37.5%
Nb
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.7061
eV/atom
Corrected total energy
-79.2133
eV
Raw total energy
-79.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_153_spg12

Decomposition

NbN TiN

Computed at

2024-06-27 09:26:19.975957

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: agm017491657).

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 agm017491657
data_agm017491657
_cell_length_a     5.28496
_cell_length_b     5.28496
_cell_length_c     3.03199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.43402
_cell_volume       79.86106
_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 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  N1 N 0.74533 0.25467 0.50000 1.00000
  N2 N 0.25467 0.74533 0.50000 1.00000
  N3 N 0.26108 0.26108 0.00000 1.00000
  N4 N 0.73892 0.73892 0.00000 1.00000
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