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TaTi5V6

Alexandria ALEX

Alex-ID: agm063639655 · Space group: Cmmm (#65)

Basic Information

Formula
TaTi5V6
Alex-ID
agm063639655
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.47
ų
Cell a
7.0342
Å
Cell b
7.0342
Å
Cell c
6.2663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi5V6
Ta
1.00 · 8.3%
Ti
5.00 · 41.7%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.1027
eV/atom
Corrected total energy
-104.8060
eV
Raw total energy
-104.8060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
22.5576
Total magnetisation
2.9520
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

V Ti TaV2

Computed at

2024-10-15 14:23:09.223854

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: agm063639655).

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 agm063639655
data_agm063639655
_cell_length_a     7.03415
_cell_length_b     7.03415
_cell_length_c     6.26630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25920
_cell_volume       185.47212
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.66683 0.33317 0.50000 1.00000
  Ti2 Ti 0.32943 0.67057 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.67057 0.32943 0.00000 1.00000
  Ti5 Ti 0.33317 0.66683 0.50000 1.00000
  V1 V 0.83761 0.16239 0.74992 1.00000
  V2 V 0.83761 0.16239 0.25008 1.00000
  V3 V 0.50000 0.50000 0.24754 1.00000
  V4 V 0.50000 0.50000 0.75246 1.00000
  V5 V 0.16239 0.83761 0.74992 1.00000
  V6 V 0.16239 0.83761 0.25008 1.00000
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