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Ti3V4

Alexandria ALEX

Alex-ID: agm036831663 · Space group: C2/m (#12)

Basic Information

Formula
Ti3V4
Alex-ID
agm036831663
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.44
ų
Cell a
2.8886
Å
Cell b
2.8886
Å
Cell c
15.2976
Å
α angle
88.43
°
β angle
88.43
°
γ angle
55.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3V4
Ti
3.00 · 42.9%
V
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
0.1671
eV/atom
Corrected total energy
-58.9892
eV
Raw total energy
-58.9892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
9.5993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_11_spg164

Decomposition

V Ti

Computed at

2024-10-22 21:29:05.745465

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: agm036831663).

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 agm036831663
data_agm036831663
_cell_length_a     2.88860
_cell_length_b     2.88860
_cell_length_c     15.29758
_cell_angle_alpha  88.43448
_cell_angle_beta   88.43448
_cell_angle_gamma  55.73338
_cell_volume       105.43757
_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 0.47211 0.47211 0.71447 1.00000
  Ti2 Ti 0.52789 0.52789 0.28553 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  V1 V 0.28356 0.28356 0.43210 1.00000
  V2 V 0.71644 0.71644 0.56790 1.00000
  V3 V 0.23335 0.23335 0.85731 1.00000
  V4 V 0.76665 0.76665 0.14269 1.00000
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