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HEAS Data Platform · Materials Science Database

Ti5VC3

Alexandria ALEX

Alex-ID: agm005963559 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5VC3
Alex-ID
agm005963559
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.78
ų
Cell a
3.1046
Å
Cell b
7.1305
Å
Cell c
11.0608
Å
α angle
108.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5VC3
Ti
10.00 · 55.6%
V
2.00 · 11.1%
C
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.5979
eV/atom
Corrected total energy
-163.2917
eV
Raw total energy
-163.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

Ti3C2 Ti V

Computed at

2023-07-31 18:13:10.802520

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: agm005963559).

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 agm005963559
data_agm005963559
_cell_length_a     3.10457
_cell_length_b     7.13048
_cell_length_c     11.06075
_cell_angle_alpha  108.80405
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.78421
_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 0.00000 0.29746 1.00000 1.00000
  Ti2 Ti 0.00000 0.70254 0.00000 1.00000
  Ti3 Ti 0.00000 0.03702 0.67006 1.00000
  Ti4 Ti 0.50000 0.26847 0.53695 1.00000
  Ti5 Ti 0.50000 0.93240 0.86481 1.00000
  Ti6 Ti 0.00000 0.63304 0.67006 1.00000
  Ti7 Ti 0.00000 0.36696 0.32994 1.00000
  Ti8 Ti 0.50000 0.06760 0.13519 1.00000
  Ti9 Ti 0.50000 0.73153 0.46305 1.00000
  Ti10 Ti 0.00000 0.96298 0.32994 1.00000
  V1 V 0.50000 0.40195 0.80390 1.00000
  V2 V 0.50000 0.59805 0.19610 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.33799 0.67598 1.00000
  C4 C 0.50000 0.16805 0.33610 1.00000
  C5 C 0.50000 0.83195 0.66390 1.00000
  C6 C 0.00000 0.66201 0.32402 1.00000
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