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Ta5InS8

Alexandria ALEX

Alex-ID: agm006115840 · Space group: C2/m (#12)

Basic Information

Formula
Ta5InS8
Alex-ID
agm006115840
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.57
ų
Cell a
3.2873
Å
Cell b
9.3747
Å
Cell c
9.0279
Å
α angle
105.27
°
β angle
100.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5InS8
Ta
5.00 · 35.7%
In
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-1.2992
eV/atom
Corrected total energy
-113.2408
eV
Raw total energy
-107.9331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
6.4660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

TaInS2 Ta5S8 Ta3S2

Computed at

2023-08-11 08:10:38.201862

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: agm006115840).

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 agm006115840
data_agm006115840
_cell_length_a     3.28734
_cell_length_b     9.37469
_cell_length_c     9.02790
_cell_angle_alpha  105.27344
_cell_angle_beta   100.49008
_cell_angle_gamma  90.00001
_cell_volume       263.56953
_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 0.28842 0.63053 0.57684 1.00000
  Ta2 Ta 0.71152 0.36918 0.42304 1.00000
  Ta3 Ta 0.32669 0.00306 0.65337 1.00000
  Ta4 Ta 0.67334 0.99673 0.34668 1.00000
  Ta5 Ta 0.99990 0.99998 0.99981 1.00000
  In1 In 0.50026 0.50151 0.00053 1.00000
  S1 S 0.24960 0.18769 0.49919 1.00000
  S2 S 0.75039 0.81204 0.50078 1.00000
  S3 S 0.14910 0.49717 0.29821 1.00000
  S4 S 0.85084 0.50250 0.70168 1.00000
  S5 S 0.08601 0.82869 0.17201 1.00000
  S6 S 0.91395 0.17124 0.82790 1.00000
  S7 S 0.41743 0.83094 0.83486 1.00000
  S8 S 0.58255 0.16874 0.16510 1.00000
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