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HEAS Data Platform · Materials Science Database

Ti8V3

Alexandria ALEX

Alex-ID: agm007809160 · Space group: C2/m (#12)

Basic Information

Formula
Ti8V3
Alex-ID
agm007809160
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.52
ų
Cell a
5.1824
Å
Cell b
5.1824
Å
Cell c
11.6688
Å
α angle
74.12
°
β angle
74.12
°
γ angle
36.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8V3
Ti
8.00 · 72.7%
V
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-89.5661
eV
Raw total energy
-89.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
19.7273
Total magnetisation
1.8619
μB

Additional Information

Prototype ID

A3B8_244_spg2

Decomposition

V Ti

Computed at

2024-10-22 04:22:36.000943

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: agm007809160).

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 agm007809160
data_agm007809160
_cell_length_a     5.18240
_cell_length_b     5.18240
_cell_length_c     11.66879
_cell_angle_alpha  74.11763
_cell_angle_beta   74.11763
_cell_angle_gamma  36.26340
_cell_volume       177.51885
_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 0.71809 0.71809 0.40940 1.00000
  Ti2 Ti 0.28191 0.28191 0.59060 1.00000
  Ti3 Ti 0.53692 0.53692 0.67658 1.00000
  Ti4 Ti 0.46308 0.46308 0.32342 1.00000
  Ti5 Ti 0.79985 0.79985 0.78678 1.00000
  Ti6 Ti 0.20015 0.20015 0.21322 1.00000
  Ti7 Ti 0.62697 0.62697 0.03287 1.00000
  Ti8 Ti 0.37303 0.37303 0.96713 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.92591 0.92591 0.15011 1.00000
  V3 V 0.07409 0.07409 0.84989 1.00000
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