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SrTaS3

Alexandria ALEX

Alex-ID: agm005755938 · Space group: C2/m (#12)

Basic Information

Formula
SrTaS3
Alex-ID
agm005755938
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.46
ų
Cell a
7.4416
Å
Cell b
8.0269
Å
Cell c
7.3691
Å
α angle
78.44
°
β angle
59.45
°
γ angle
117.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTaS3
Sr
2.00 · 20.0%
Ta
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-1.6966
eV/atom
Corrected total energy
-68.8148
eV
Raw total energy
-64.8340
eV

Electronic Structure

Indirect band gap
0.4216
eV
Direct band gap
0.4754
eV
DOS at Fermi level
0.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8817_spg12

Decomposition

Ta25S48 Sr17(Ta5S21)2 SrS

Computed at

2023-07-06 01:13:58.903307

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: agm005755938).

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 agm005755938
data_agm005755938
_cell_length_a     7.44162
_cell_length_b     8.02687
_cell_length_c     7.36910
_cell_angle_alpha  78.43699
_cell_angle_beta   59.44572
_cell_angle_gamma  117.31369
_cell_volume       277.46246
_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
  Sr1 Sr 0.88979 0.44668 0.23860 1.00000
  Sr2 Sr 0.21339 0.07925 0.22495 1.00000
  Ta1 Ta 0.26381 0.47527 0.51969 1.00000
  Ta2 Ta 0.83939 0.05072 0.94380 1.00000
  S1 S 0.32500 0.76247 0.22962 1.00000
  S2 S 0.22175 0.36307 0.89243 1.00000
  S3 S 0.28172 0.16121 0.57063 1.00000
  S4 S 0.82151 0.36477 0.89288 1.00000
  S5 S 0.77824 0.76350 0.23388 1.00000
  S6 S 0.88142 0.16286 0.57113 1.00000
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