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TiV6Tc5

Alexandria ALEX

Alex-ID: agm006136291 · Space group: Cmmm (#65)

Basic Information

Formula
TiV6Tc5
Alex-ID
agm006136291
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.59
ų
Cell a
4.3011
Å
Cell b
6.0618
Å
Cell c
6.7775
Å
α angle
90.00
°
β angle
108.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV6Tc5
V
6.00 · 50.0%
Tc
5.00 · 41.7%
Ti
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.3385
eV/atom
Corrected total energy
-118.4980
eV
Raw total energy
-118.4980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti2VTc3 V3Tc2 V2Tc

Computed at

2023-09-10 23:37:34.229887

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: agm006136291).

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 agm006136291
data_agm006136291
_cell_length_a     4.30108
_cell_length_b     6.06180
_cell_length_c     6.77752
_cell_angle_alpha  89.99979
_cell_angle_beta   108.48619
_cell_angle_gamma  89.99984
_cell_volume       167.58736
_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
  V1 V 0.83146 0.74824 0.66301 1.00000
  V2 V 0.83147 0.25174 0.66302 1.00000
  V3 V 0.50001 0.25257 0.00000 1.00000
  V4 V 0.49999 0.74743 1.00000 1.00000
  V5 V 0.16853 0.74826 0.33698 1.00000
  V6 V 0.16854 0.25176 0.33699 1.00000
  Tc1 Tc 0.66765 0.50001 0.33506 1.00000
  Tc2 Tc 0.33480 0.99999 0.66967 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66520 0.00001 0.33033 1.00000
  Tc5 Tc 0.33235 0.49999 0.66494 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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