Navigation

HEAS Data Platform · Materials Science Database

TiVC

Alexandria ALEX

Alex-ID: agm005652569 · Space group: I-42d (#122)

Basic Information

Formula
TiVC
Alex-ID
agm005652569
Elements
3
Sites
12
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.87
ų
Cell a
5.7637
Å
Cell b
5.7637
Å
Cell c
5.7678
Å
α angle
106.08
°
β angle
106.08
°
γ angle
116.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiVC
Ti
4.00 · 33.3%
V
4.00 · 33.3%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.5374
eV/atom
Corrected total energy
-111.3982
eV
Raw total energy
-111.3982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
7.9536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9129_spg43

Decomposition

Ti3C2 V2C V

Computed at

2023-06-17 03:29:15.731014

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: agm005652569).

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 agm005652569
data_agm005652569
_cell_length_a     5.76366
_cell_length_b     5.76366
_cell_length_c     5.76776
_cell_angle_alpha  106.07671
_cell_angle_beta   106.07670
_cell_angle_gamma  116.47183
_cell_volume       145.86524
_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 0.21202 0.42122 0.70747 1.00000
  Ti2 Ti 0.17122 0.46202 0.20747 1.00000
  Ti3 Ti 0.25455 0.96375 0.79253 1.00000
  Ti4 Ti 0.71375 0.50455 0.29253 1.00000
  V1 V 0.65936 0.96191 0.19527 1.00000
  V2 V 0.21409 0.01664 0.30473 1.00000
  V3 V 0.71191 0.90936 0.69527 1.00000
  V4 V 0.76664 0.46409 0.80473 1.00000
  C1 C 0.95151 0.96287 0.48846 1.00000
  C2 C 0.21306 0.72442 0.01154 1.00000
  C3 C 0.47442 0.46306 0.51154 1.00000
  C4 C 0.71287 0.20151 0.98846 1.00000
Get direct link