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Ta6S

Alexandria ALEX

Alex-ID: agm005229837 · Space group: P-1 (#2)

Basic Information

Formula
Ta6S
Alex-ID
agm005229837
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.52
ų
Cell a
6.0821
Å
Cell b
5.6744
Å
Cell c
7.9551
Å
α angle
86.53
°
β angle
107.37
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6S
Ta
12.00 · 85.7%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2706
eV/atom
Formation energy
-0.0971
eV/atom
Corrected total energy
-151.8458
eV
Raw total energy
-150.5189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
10.4675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_127_spg2

Decomposition

Ta3S2 Ta

Computed at

2023-05-06 22:03:22.409108

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: agm005229837).

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 agm005229837
data_agm005229837
_cell_length_a     6.08213
_cell_length_b     5.67442
_cell_length_c     7.95510
_cell_angle_alpha  86.52624
_cell_angle_beta   107.36871
_cell_angle_gamma  102.79845
_cell_volume       255.51772
_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 0.23124 0.45328 0.52525 1.00000
  Ta2 Ta 0.76876 0.54672 0.47475 1.00000
  Ta3 Ta 0.38050 0.69010 0.23341 1.00000
  Ta4 Ta 0.50000 0.00000 0.00000 1.00000
  Ta5 Ta 0.75650 0.52132 0.11174 1.00000
  Ta6 Ta 0.82492 0.06510 0.33506 1.00000
  Ta7 Ta 0.36730 0.20179 0.28538 1.00000
  Ta8 Ta 0.17508 0.93490 0.66494 1.00000
  Ta9 Ta 0.24350 0.47868 0.88826 1.00000
  Ta10 Ta 0.61950 0.30990 0.76659 1.00000
  Ta11 Ta 0.00000 0.00000 0.00000 1.00000
  Ta12 Ta 0.63270 0.79821 0.71462 1.00000
  S1 S 0.91421 0.20241 0.65991 1.00000
  S2 S 0.08579 0.79759 0.34009 1.00000
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