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Ta2V(AgS3)2

Alexandria ALEX

Alex-ID: agm004585604 · Space group: C2/m (#12)

Basic Information

Formula
Ta2V(AgS3)2
Alex-ID
agm004585604
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.82
ų
Cell a
5.9892
Å
Cell b
5.9892
Å
Cell c
12.0257
Å
α angle
112.35
°
β angle
112.35
°
γ angle
121.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2V(AgS3)2
Ta
2.00 · 18.2%
V
1.00 · 9.1%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-1.0785
eV/atom
Corrected total energy
-75.1546
eV
Raw total energy
-71.1738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.2987
Total magnetisation
1.6322
μB

Additional Information

Prototype ID

AB2C2D6_259_spg12

Decomposition

V5S8 Ta4VS8 TaAg3S4 Ag

Computed at

2022-06-25 23:55:50.906268

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: agm004585604).

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 agm004585604
data_agm004585604
_cell_length_a     5.98924
_cell_length_b     5.98924
_cell_length_c     12.02575
_cell_angle_alpha  112.35190
_cell_angle_beta   112.35190
_cell_angle_gamma  121.51540
_cell_volume       230.82032
_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 0.36057 0.63943 0.50000 1.00000
  Ta2 Ta 0.63943 0.36057 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.83412 0.16588 0.00000 1.00000
  Ag2 Ag 0.16588 0.83412 0.00000 1.00000
  S1 S 0.02321 0.02321 0.71330 1.00000
  S2 S 0.28325 0.62186 0.68420 1.00000
  S3 S 0.97679 0.97679 0.28670 1.00000
  S4 S 0.62186 0.28325 0.68420 1.00000
  S5 S 0.71675 0.37814 0.31580 1.00000
  S6 S 0.37814 0.71675 0.31580 1.00000
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