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HEAS Data Platform · Materials Science Database

Ti4V3

Alexandria ALEX

Alex-ID: agm010134489 · Space group: Cm (#8)

Basic Information

Formula
Ti4V3
Alex-ID
agm010134489
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
109.10
ų
Cell a
5.2121
Å
Cell b
5.2121
Å
Cell c
7.1812
Å
α angle
82.72
°
β angle
82.72
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4V3
Ti
4.00 · 57.1%
V
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
0.0573
eV/atom
Corrected total energy
-58.5342
eV
Raw total energy
-58.5342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8717
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_394_spg8

Decomposition

V Ti

Computed at

2024-10-15 08:58:20.344811

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: agm010134489).

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 agm010134489
data_agm010134489
_cell_length_a     5.21206
_cell_length_b     5.21206
_cell_length_c     7.18121
_cell_angle_alpha  82.72191
_cell_angle_beta   82.72191
_cell_angle_gamma  34.34816
_cell_volume       109.09732
_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 0.57324 0.57324 0.27818 1.00000
  Ti2 Ti 0.15990 0.15990 0.57261 1.00000
  Ti3 Ti 0.42372 0.42372 0.70657 1.00000
  Ti4 Ti 0.70493 0.70493 0.88489 1.00000
  V1 V 0.98104 0.98104 0.00447 1.00000
  V2 V 0.30177 0.30177 0.15199 1.00000
  V3 V 0.85541 0.85541 0.40129 1.00000
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