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HEAS Data Platform · Materials Science Database

Ti8V5

Alexandria ALEX

Alex-ID: agm030814656 · Space group: C2/m (#12)

Basic Information

Formula
Ti8V5
Alex-ID
agm030814656
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.24
ų
Cell a
7.6646
Å
Cell b
7.6646
Å
Cell c
11.1806
Å
α angle
37.51
°
β angle
37.51
°
γ angle
33.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8V5
Ti
8.00 · 61.5%
V
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
0.0724
eV/atom
Corrected total energy
-107.8114
eV
Raw total energy
-107.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B8_235_spg12

Decomposition

V Ti

Computed at

2024-10-22 23:30:25.317247

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: agm030814656).

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 agm030814656
data_agm030814656
_cell_length_a     7.66456
_cell_length_b     7.66456
_cell_length_c     11.18059
_cell_angle_alpha  37.50957
_cell_angle_beta   37.50957
_cell_angle_gamma  33.78381
_cell_volume       204.24121
_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 0.10387 0.10387 0.80175 1.00000
  Ti2 Ti 0.38449 0.38449 0.03335 1.00000
  Ti3 Ti 0.89613 0.89613 0.19825 1.00000
  Ti4 Ti 0.61551 0.61551 0.96665 1.00000
  Ti5 Ti 0.22216 0.22216 0.43943 1.00000
  Ti6 Ti 0.77784 0.77784 0.56057 1.00000
  Ti7 Ti 0.14120 0.14120 0.12160 1.00000
  Ti8 Ti 0.85880 0.85880 0.87840 1.00000
  V1 V 0.33471 0.33471 0.70879 1.00000
  V2 V 0.66529 0.66529 0.29121 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.46434 0.46434 0.35749 1.00000
  V5 V 0.53566 0.53566 0.64251 1.00000
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