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Ti10V

Alexandria ALEX

Alex-ID: agm048686569 · Space group: C2/m (#12)

Basic Information

Formula
Ti10V
Alex-ID
agm048686569
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.95
ų
Cell a
8.0959
Å
Cell b
8.0959
Å
Cell c
5.2243
Å
α angle
92.50
°
β angle
92.50
°
γ angle
32.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti10V
Ti
10.00 · 90.9%
V
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
0.0674
eV/atom
Corrected total energy
-87.3266
eV
Raw total energy
-87.3266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4809
Total magnetisation
0.0112
μB

Additional Information

Prototype ID

AB10_24_spg12

Decomposition

V Ti

Computed at

2024-10-15 09:13:14.687760

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: agm048686569).

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 agm048686569
data_agm048686569
_cell_length_a     8.09589
_cell_length_b     8.09589
_cell_length_c     5.22430
_cell_angle_alpha  92.49521
_cell_angle_beta   92.49521
_cell_angle_gamma  32.92904
_cell_volume       185.94669
_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 0.29895 0.29895 0.94563 1.00000
  Ti2 Ti 0.53882 0.53882 0.68691 1.00000
  Ti3 Ti 0.72849 0.72849 0.73890 1.00000
  Ti4 Ti 0.83066 0.83066 0.28476 1.00000
  Ti5 Ti 0.02232 0.02232 0.36350 1.00000
  Ti6 Ti 0.21171 0.21171 0.41548 1.00000
  Ti7 Ti 0.45193 0.45193 0.15746 1.00000
  Ti8 Ti 0.91987 0.91987 0.81731 1.00000
  Ti9 Ti 0.63305 0.63305 0.21368 1.00000
  Ti10 Ti 0.11762 0.11762 0.88888 1.00000
  V1 V 0.37511 0.37511 0.55106 1.00000
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