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Ti9V

Alexandria ALEX

Alex-ID: agm048934535 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ti9V
Alex-ID
agm048934535
Elements
2
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.04
ų
Cell a
4.6089
Å
Cell b
7.7431
Å
Cell c
10.5758
Å
α angle
63.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti9V
Ti
18.00 · 90.0%
V
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0446
eV/atom
Corrected total energy
-159.4529
eV
Raw total energy
-159.4529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
23.0954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_109_spg11

Decomposition

V Ti

Computed at

2024-10-15 11:35:18.479146

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: agm048934535).

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 agm048934535
data_agm048934535
_cell_length_a     4.60887
_cell_length_b     7.74314
_cell_length_c     10.57582
_cell_angle_alpha  63.59201
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.03638
_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 0.75000 0.43752 0.86294 1.00000
  Ti2 Ti 0.25000 0.56248 0.13706 1.00000
  Ti3 Ti 0.75000 0.13390 0.76170 1.00000
  Ti4 Ti 0.25000 0.86610 0.23830 1.00000
  Ti5 Ti 0.75000 0.63334 0.26380 1.00000
  Ti6 Ti 0.25000 0.36666 0.73620 1.00000
  Ti7 Ti 0.75000 0.22754 0.47034 1.00000
  Ti8 Ti 0.25000 0.77246 0.52966 1.00000
  Ti9 Ti 0.75000 0.84970 0.64952 1.00000
  Ti10 Ti 0.25000 0.15030 0.35048 1.00000
  Ti11 Ti 0.75000 0.03383 0.06313 1.00000
  Ti12 Ti 0.25000 0.96617 0.93687 1.00000
  Ti13 Ti 0.75000 0.54222 0.56038 1.00000
  Ti14 Ti 0.25000 0.45778 0.43962 1.00000
  Ti15 Ti 0.75000 0.32531 0.17049 1.00000
  Ti16 Ti 0.25000 0.67469 0.82951 1.00000
  Ti17 Ti 0.75000 0.73316 0.96211 1.00000
  Ti18 Ti 0.25000 0.26684 0.03789 1.00000
  V1 V 0.75000 0.92935 0.35399 1.00000
  V2 V 0.25000 0.07065 0.64601 1.00000
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