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Sc(TeS3)2

Alexandria ALEX

Alex-ID: agm005689908 · Space group: C2/m (#12)

Basic Information

Formula
Sc(TeS3)2
Alex-ID
agm005689908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.85
ų
Cell a
3.7106
Å
Cell b
6.8726
Å
Cell c
11.1253
Å
α angle
117.86
°
β angle
90.00
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(TeS3)2
Sc
1.00 · 11.1%
Te
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.8439
eV/atom
Corrected total energy
-44.9744
eV
Raw total energy
-40.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

TeS2 Te3S13 Sc2S3

Computed at

2023-07-09 17:16:20.404001

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: agm005689908).

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 agm005689908
data_agm005689908
_cell_length_a     3.71062
_cell_length_b     6.87257
_cell_length_c     11.12528
_cell_angle_alpha  117.86091
_cell_angle_beta   90.00000
_cell_angle_gamma  105.66179
_cell_volume       238.84518
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.66723 0.33446 0.82296 1.00000
  Te2 Te 0.33277 0.66554 0.17704 1.00000
  S1 S 0.00312 0.00625 0.73491 1.00000
  S2 S 0.67166 0.34333 0.08312 1.00000
  S3 S 0.32834 0.65667 0.91688 1.00000
  S4 S 0.65813 0.31626 0.59410 1.00000
  S5 S 0.34187 0.68374 0.40590 1.00000
  S6 S 0.99688 0.99375 0.26509 1.00000
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