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Sc4TeS3

Alexandria ALEX

Alex-ID: agm047276372 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sc4TeS3
Alex-ID
agm047276372
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
310.55
ų
Cell a
3.7684
Å
Cell b
3.7684
Å
Cell c
25.2518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4TeS3
Sc
8.00 · 50.0%
Te
2.00 · 12.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.9569
eV/atom
Corrected total energy
-113.0101
eV
Raw total energy
-109.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.0914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

Sc2TeS ScS

Computed at

2025-01-19 08:52:00

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: agm047276372).

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 agm047276372
data_agm047276372
_cell_length_a     3.76838
_cell_length_b     3.76838
_cell_length_c     25.25176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.55024
_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 0.66667 0.33333 0.93793 1.00000
  Sc2 Sc 0.33333 0.66667 0.06207 1.00000
  Sc3 Sc 0.33333 0.66667 0.43793 1.00000
  Sc4 Sc 0.66667 0.33333 0.56207 1.00000
  Sc5 Sc 0.00000 0.00000 0.82859 1.00000
  Sc6 Sc 0.00000 0.00000 0.17141 1.00000
  Sc7 Sc 0.00000 0.00000 0.32859 1.00000
  Sc8 Sc 0.00000 0.00000 0.67141 1.00000
  Te1 Te 0.66667 0.33333 0.75000 1.00000
  Te2 Te 0.33333 0.66667 0.25000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.33333 0.66667 0.88287 1.00000
  S4 S 0.66667 0.33333 0.11713 1.00000
  S5 S 0.66667 0.33333 0.38287 1.00000
  S6 S 0.33333 0.66667 0.61713 1.00000
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