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TiVCN

Alexandria ALEX

Alex-ID: agm005196815 · Space group: R3m (#160)

Basic Information

Formula
TiVCN
Alex-ID
agm005196815
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
37.96
ų
Cell a
2.9353
Å
Cell b
2.9356
Å
Cell c
5.3622
Å
α angle
90.00
°
β angle
105.89
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiVCN
Ti
1.00 · 25.0%
V
1.00 · 25.0%
C
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-1.0155
eV/atom
Corrected total energy
-38.2519
eV
Raw total energy
-38.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
0.3215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

V6C5 C TiN

Computed at

2022-08-07 12:47:55.231572

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: agm005196815).

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 agm005196815
data_agm005196815
_cell_length_a     2.93531
_cell_length_b     2.93559
_cell_length_c     5.36222
_cell_angle_alpha  89.99965
_cell_angle_beta   105.88853
_cell_angle_gamma  120.00312
_cell_volume       37.96190
_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 0.31445 0.55517 0.88487 1.00000
  V1 V 0.96147 0.37871 0.35542 1.00000
  C1 C 0.46575 0.13085 0.61182 1.00000
  N1 N 0.13623 0.96607 0.11755 1.00000
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