TaS7

Alexandria ALEX

Alex-ID: agm069733229 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

TaS7

Alex-ID

agm069733229

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,057.38

Å³

Cell a

9.8653

Cell b

9.4135

Cell c

13.0917

α angle

89.86

β angle

89.95

γ angle

60.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TaS7

4.00 · 12.5%

28.00 · 87.5%

Energy & Stability

Energy above hull

0.0447

eV/atom

Formation energy

-0.8483

eV/atom

Corrected total energy

-190.1244

Raw total energy

-171.5476

Electronic Structure

Indirect band gap

0.7735

Direct band gap

0.8657

DOS at Fermi level

-0.5668

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB7_229_spg14

Decomposition

TaS3 TaS18

Computed at

2024-12-08 01:55:28

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: agm069733229).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm069733229
data_agm069733229
_cell_length_a     9.86528
_cell_length_b     9.41354
_cell_length_c     13.09174
_cell_angle_alpha  89.85805
_cell_angle_beta   89.94912
_cell_angle_gamma  60.42433
_cell_volume       1057.37828
_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 0.37882 0.26940 0.50008 1.00000
  Ta2 Ta 0.62064 0.73120 0.49994 1.00000
  Ta3 Ta 0.12108 0.73063 0.99994 1.00000
  Ta4 Ta 0.87947 0.26877 0.00003 1.00000
  S1 S 0.16132 0.40152 0.37744 1.00000
  S2 S 0.83813 0.59910 0.62254 1.00000
  S3 S 0.33817 0.59937 0.87714 1.00000
  S4 S 0.75290 0.90727 0.50270 1.00000
  S5 S 0.66237 0.40001 0.12282 1.00000
  S6 S 0.24652 0.09340 0.49731 1.00000
  S7 S 0.74710 0.09283 0.00299 1.00000
  S8 S 0.25347 0.90654 0.99699 1.00000
  S9 S 0.55809 0.26183 0.08543 1.00000
  S10 S 0.44246 0.73753 0.91455 1.00000
  S11 S 0.94215 0.73771 0.58505 1.00000
  S12 S 0.05728 0.26293 0.41497 1.00000
  S13 S 0.43347 0.98284 0.39049 1.00000
  S14 S 0.56597 0.01773 0.60953 1.00000
  S15 S 0.06618 0.01802 0.89036 1.00000
  S16 S 0.56503 0.54470 0.60899 1.00000
  S17 S 0.93439 0.98139 0.10961 1.00000
  S18 S 0.43449 0.45582 0.39106 1.00000
  S19 S 0.93565 0.45414 0.10904 1.00000
  S20 S 0.06482 0.54534 0.89094 1.00000
  S21 S 0.11461 0.29904 0.02617 1.00000
  S22 S 0.88591 0.70036 0.97386 1.00000
  S23 S 0.38566 0.70064 0.52641 1.00000
  S24 S 0.61384 0.29995 0.47366 1.00000
  S25 S 0.27474 0.40723 0.63997 1.00000
  S26 S 0.72470 0.59339 0.36003 1.00000
  S27 S 0.22566 0.59155 0.13973 1.00000
  S28 S 0.77491 0.40781 0.86023 1.00000

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