Navigation

HEAS Data Platform · Materials Science Database

Ti8V

Alexandria ALEX

Alex-ID: agm007889882 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti8V
Alex-ID
agm007889882
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
150.62
ų
Cell a
6.9266
Å
Cell b
6.9266
Å
Cell c
6.9266
Å
α angle
93.32
°
β angle
93.32
°
γ angle
152.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8V
Ti
8.00 · 88.9%
V
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.1076
eV/atom
Corrected total energy
-71.3092
eV
Raw total energy
-71.3092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8253
Total magnetisation
0.0076
μB

Additional Information

Prototype ID

AB8_38_spg139

Decomposition

V Ti

Computed at

2024-10-22 22:39:33.125217

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: agm007889882).

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 agm007889882
data_agm007889882
_cell_length_a     6.92657
_cell_length_b     6.92657
_cell_length_c     6.92657
_cell_angle_alpha  93.31684
_cell_angle_beta   93.31684
_cell_angle_gamma  152.16369
_cell_volume       150.61968
_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 0.65781 0.65781 0.31562 1.00000
  Ti2 Ti 0.34219 0.34219 0.68438 1.00000
  Ti3 Ti 0.34219 0.65781 0.00000 1.00000
  Ti4 Ti 0.00000 0.33413 0.33413 1.00000
  Ti5 Ti 0.66587 0.00000 0.66587 1.00000
  Ti6 Ti 0.33413 0.00000 0.33413 1.00000
  Ti7 Ti 0.00000 0.66587 0.66587 1.00000
  Ti8 Ti 0.65781 0.34219 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
Get direct link