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Ta3V2Si3

Alexandria ALEX

Alex-ID: agm010035058 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ta3V2Si3
Alex-ID
agm010035058
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
236.00
ų
Cell a
7.3899
Å
Cell b
7.3899
Å
Cell c
4.9900
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3V2Si3
Ta
6.00 · 37.5%
V
4.00 · 25.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.6141
eV/atom
Corrected total energy
-149.9533
eV
Raw total energy
-149.9533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
15.2852
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Ta2V4Si5 Ta5Si3 TaVSi

Computed at

2025-03-07 12:41:23

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: agm010035058).

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 agm010035058
data_agm010035058
_cell_length_a     7.38988
_cell_length_b     7.38988
_cell_length_c     4.99001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       235.99746
_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
  Ta1 Ta 0.00000 0.24182 0.75000 1.00000
  Ta2 Ta 0.24182 0.00000 0.75000 1.00000
  Ta3 Ta 0.75818 0.75818 0.75000 1.00000
  Ta4 Ta 0.00000 0.75818 0.25000 1.00000
  Ta5 Ta 0.75818 0.00000 0.25000 1.00000
  Ta6 Ta 0.24182 0.24182 0.25000 1.00000
  V1 V 0.33333 0.66667 0.00000 1.00000
  V2 V 0.66667 0.33333 0.50000 1.00000
  V3 V 0.66667 0.33333 0.00000 1.00000
  V4 V 0.33333 0.66667 0.50000 1.00000
  Si1 Si 0.00000 0.59588 0.75000 1.00000
  Si2 Si 0.59588 0.00000 0.75000 1.00000
  Si3 Si 0.40412 0.40412 0.75000 1.00000
  Si4 Si 0.00000 0.40412 0.25000 1.00000
  Si5 Si 0.40412 0.00000 0.25000 1.00000
  Si6 Si 0.59588 0.59588 0.25000 1.00000
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