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TiV2N3

Alexandria ALEX

Alex-ID: agm017752153 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TiV2N3
Alex-ID
agm017752153
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
218.28
ų
Cell a
4.1540
Å
Cell b
5.9705
Å
Cell c
8.8013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV2N3
Ti
4.00 · 16.7%
V
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-1.4195
eV/atom
Corrected total energy
-234.0269
eV
Raw total energy
-234.0268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
14.5381
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

VN TiN

Computed at

2024-08-08 01:21:54.617200

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: agm017752153).

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 agm017752153
data_agm017752153
_cell_length_a     4.15399
_cell_length_b     5.97046
_cell_length_c     8.80132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.28335
_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 0.25000 0.37123 0.58577 1.00000
  Ti2 Ti 0.25000 0.87123 0.91423 1.00000
  Ti3 Ti 0.75000 0.12877 0.08577 1.00000
  Ti4 Ti 0.75000 0.62877 0.41423 1.00000
  V1 V 0.25000 0.38883 0.23019 1.00000
  V2 V 0.25000 0.88883 0.26981 1.00000
  V3 V 0.25000 0.38679 0.92674 1.00000
  V4 V 0.25000 0.88679 0.57326 1.00000
  V5 V 0.75000 0.11321 0.42674 1.00000
  V6 V 0.75000 0.61321 0.07326 1.00000
  V7 V 0.75000 0.11117 0.73019 1.00000
  V8 V 0.75000 0.61117 0.76981 1.00000
  N1 N 0.25000 0.12457 0.08523 1.00000
  N2 N 0.25000 0.62457 0.41477 1.00000
  N3 N 0.25000 0.13948 0.41284 1.00000
  N4 N 0.25000 0.63948 0.08716 1.00000
  N5 N 0.25000 0.12704 0.75190 1.00000
  N6 N 0.25000 0.62704 0.74810 1.00000
  N7 N 0.75000 0.37296 0.25190 1.00000
  N8 N 0.75000 0.87296 0.24810 1.00000
  N9 N 0.75000 0.36052 0.91284 1.00000
  N10 N 0.75000 0.86052 0.58716 1.00000
  N11 N 0.75000 0.37543 0.58523 1.00000
  N12 N 0.75000 0.87543 0.91477 1.00000
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