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TiNO2

Alexandria ALEX

Alex-ID: agm005656043 · Space group: C2/m (#12)

Basic Information

Formula
TiNO2
Alex-ID
agm005656043
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.94
ų
Cell a
3.0218
Å
Cell b
5.1748
Å
Cell c
9.1319
Å
α angle
73.61
°
β angle
99.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNO2
Ti
2.00 · 25.0%
N
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-2.6013
eV/atom
Corrected total energy
-72.3381
eV
Raw total energy
-69.5289
eV

Electronic Structure

Indirect band gap
2.8166
eV
Direct band gap
2.9792
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9369_spg12

Decomposition

TiNO2

Computed at

2023-07-13 05:59:18.732895

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: agm005656043).

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 agm005656043
data_agm005656043
_cell_length_a     3.02180
_cell_length_b     5.17479
_cell_length_c     9.13191
_cell_angle_alpha  73.60701
_cell_angle_beta   99.52362
_cell_angle_gamma  90.00001
_cell_volume       134.93959
_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 0.26178 0.24369 0.52357 1.00000
  Ti2 Ti 0.73822 0.75631 0.47643 1.00000
  N1 N 0.49938 0.39309 0.99875 1.00000
  N2 N 0.50062 0.60691 0.00125 1.00000
  O1 O 0.19246 0.97411 0.38492 1.00000
  O2 O 0.30520 0.53039 0.61040 1.00000
  O3 O 0.69480 0.46961 0.38960 1.00000
  O4 O 0.80754 0.02589 0.61508 1.00000
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