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Ta3S4

Alexandria ALEX

Alex-ID: agm010161850 · Space group: P6_3/m (#176)

Basic Information

Formula
Ta3S4
Alex-ID
agm010161850
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
271.10
ų
Cell a
9.6815
Å
Cell b
9.6815
Å
Cell c
3.3398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3S4
Ta
6.00 · 42.9%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.3763
eV/atom
Corrected total energy
-123.4037
eV
Raw total energy
-118.0960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2338
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_170_spg176

Decomposition

Ta5S8 Ta3S2

Computed at

2025-04-01 21:12:16

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: agm010161850).

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 agm010161850
data_agm010161850
_cell_length_a     9.68151
_cell_length_b     9.68151
_cell_length_c     3.33980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       271.10466
_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 0.51427 0.88727 0.75000 1.00000
  Ta2 Ta 0.62700 0.51427 0.25000 1.00000
  Ta3 Ta 0.88727 0.37300 0.25000 1.00000
  Ta4 Ta 0.11273 0.62700 0.75000 1.00000
  Ta5 Ta 0.37300 0.48573 0.75000 1.00000
  Ta6 Ta 0.48573 0.11273 0.25000 1.00000
  S1 S 0.65257 0.71378 0.75000 1.00000
  S2 S 0.93879 0.65257 0.25000 1.00000
  S3 S 0.71378 0.06121 0.25000 1.00000
  S4 S 0.28622 0.93879 0.75000 1.00000
  S5 S 0.06121 0.34743 0.75000 1.00000
  S6 S 0.34743 0.28622 0.25000 1.00000
  S7 S 0.66667 0.33333 0.75000 1.00000
  S8 S 0.33333 0.66667 0.25000 1.00000
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