Navigation

HEAS Data Platform · Materials Science Database

Ti5N4O

Alexandria ALEX

Alex-ID: agm006133045 · Space group: Immm (#71)

Basic Information

Formula
Ti5N4O
Alex-ID
agm006133045
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
96.90
ų
Cell a
3.0126
Å
Cell b
4.2582
Å
Cell c
7.9910
Å
α angle
105.45
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5N4O
Ti
5.00 · 50.0%
N
4.00 · 40.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-2.0748
eV/atom
Corrected total energy
-96.9905
eV
Raw total energy
-96.2882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
6.7663
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Ti6N5O Ti6N5 Ti2O3

Computed at

2023-10-17 17:15:54

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: agm006133045).

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 agm006133045
data_agm006133045
_cell_length_a     3.01255
_cell_length_b     4.25818
_cell_length_c     7.99103
_cell_angle_alpha  105.45224
_cell_angle_beta   100.86501
_cell_angle_gamma  90.00000
_cell_volume       96.89562
_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 0.60631 0.10631 0.21263 1.00000
  Ti2 Ti 0.80089 0.30089 0.60178 1.00000
  Ti3 Ti 0.19911 0.69911 0.39822 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Ti5 Ti 0.39369 0.89369 0.78737 1.00000
  N1 N 0.40075 0.40075 0.80149 1.00000
  N2 N 0.79940 0.79940 0.59880 1.00000
  N3 N 0.20060 0.20060 0.40120 1.00000
  N4 N 0.59925 0.59925 0.19851 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link