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TaS9

Alexandria ALEX

Alex-ID: agm060516166 · Space group: P1 (#1)

Basic Information

Formula
TaS9
Alex-ID
agm060516166
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.21
ų
Cell a
7.4020
Å
Cell b
6.7925
Å
Cell c
8.0110
Å
α angle
69.17
°
β angle
64.97
°
γ angle
66.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaS9
Ta
1.00 · 10.0%
S
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.8000
eV/atom
Corrected total energy
-56.9999
eV
Raw total energy
-51.0288
eV

Electronic Structure

Indirect band gap
0.0189
eV
Direct band gap
0.2637
eV
DOS at Fermi level
2.5214
Total magnetisation
0.9163
μB

Additional Information

Prototype ID

AB9_47_spg2

Decomposition

TaS3 TaS18

Computed at

2024-12-25 16:01:19

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: agm060516166).

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 agm060516166
data_agm060516166
_cell_length_a     7.40203
_cell_length_b     6.79247
_cell_length_c     8.01097
_cell_angle_alpha  69.17197
_cell_angle_beta   64.96766
_cell_angle_gamma  66.05421
_cell_volume       325.20959
_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 0.12252 0.04353 0.98882 1.00000
  S1 S 0.13848 0.38262 0.76373 1.00000
  S2 S 0.61093 0.77130 0.78861 1.00000
  S3 S 0.04893 0.08073 0.31596 1.00000
  S4 S 0.89906 0.78772 0.16189 1.00000
  S5 S 0.91755 0.26770 0.76909 1.00000
  S6 S 0.34066 0.79506 0.76194 1.00000
  S7 S 0.79767 0.19834 0.23975 1.00000
  S8 S 0.13903 0.68603 0.25180 1.00000
  S9 S 0.49547 0.98699 0.95842 1.00000
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