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Ti5V

Alexandria ALEX

Alex-ID: agm008199714 · Space group: C2/m (#12)

Basic Information

Formula
Ti5V
Alex-ID
agm008199714
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.71
ų
Cell a
5.3310
Å
Cell b
5.3310
Å
Cell c
5.5915
Å
α angle
58.34
°
β angle
58.34
°
γ angle
50.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5V
Ti
5.00 · 83.3%
V
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0912
eV/atom
Corrected total energy
-48.0462
eV
Raw total energy
-48.0462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.4690
Total magnetisation
1.4289
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

V Ti

Computed at

2024-10-22 21:46:51.567713

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: agm008199714).

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 agm008199714
data_agm008199714
_cell_length_a     5.33102
_cell_length_b     5.33102
_cell_length_c     5.59154
_cell_angle_alpha  58.34425
_cell_angle_beta   58.34425
_cell_angle_gamma  50.37263
_cell_volume       99.70839
_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 0.65575 0.65575 0.99971 1.00000
  Ti2 Ti 0.34425 0.34425 0.00029 1.00000
  Ti3 Ti 0.30790 0.30790 0.54019 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ti5 Ti 0.69210 0.69210 0.45981 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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