Navigation

HEAS Data Platform · Materials Science Database

Ta3VS20

Alexandria ALEX

Alex-ID: agm008245217 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ta3VS20
Alex-ID
agm008245217
Elements
3
Sites
24
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
558.63
ų
Cell a
7.3457
Å
Cell b
7.3457
Å
Cell c
22.8513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3VS20
Ta
3.00 · 12.5%
V
1.00 · 4.2%
S
20.00 · 83.3%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.9410
eV/atom
Corrected total energy
-149.8095
eV
Raw total energy
-136.5403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.8355
Total magnetisation
0.9264
μB

Additional Information

Prototype ID

AB3C20_2_spg5

Decomposition

V2S9 TaS3 TaS18

Computed at

2024-04-24 08:48:20.223930

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: agm008245217).

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 agm008245217
data_agm008245217
_cell_length_a     7.34565
_cell_length_b     7.34565
_cell_length_c     22.85128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.05985
_cell_volume       558.63280
_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 0.71639 0.28361 0.50000 1.00000
  Ta2 Ta 0.30356 0.69644 0.75642 1.00000
  Ta3 Ta 0.30356 0.69644 0.24358 1.00000
  V1 V 0.67193 0.32807 0.00000 1.00000
  S1 S 0.07034 0.92966 0.95575 1.00000
  S2 S 0.10413 0.89587 0.45500 1.00000
  S3 S 0.90991 0.09009 0.80659 1.00000
  S4 S 0.92047 0.07953 0.28321 1.00000
  S5 S 0.07034 0.92966 0.04425 1.00000
  S6 S 0.10413 0.89587 0.54500 1.00000
  S7 S 0.92047 0.07953 0.71679 1.00000
  S8 S 0.90991 0.09009 0.19341 1.00000
  S9 S 0.67853 0.32147 0.74632 1.00000
  S10 S 0.67853 0.32147 0.25368 1.00000
  S11 S 0.29326 0.70674 0.00000 1.00000
  S12 S 0.34181 0.65819 0.50000 1.00000
  S13 S 0.76167 0.23833 0.91080 1.00000
  S14 S 0.79498 0.20502 0.39963 1.00000
  S15 S 0.21167 0.78833 0.85203 1.00000
  S16 S 0.23306 0.76694 0.34514 1.00000
  S17 S 0.76167 0.23833 0.08920 1.00000
  S18 S 0.79498 0.20502 0.60037 1.00000
  S19 S 0.23306 0.76694 0.65486 1.00000
  S20 S 0.21167 0.78833 0.14797 1.00000
Get direct link