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Sc6SiTe3S2

Alexandria ALEX

Alex-ID: agm004627770 · Space group: C2/m (#12)

Basic Information

Formula
Sc6SiTe3S2
Alex-ID
agm004627770
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.33
ų
Cell a
6.7576
Å
Cell b
6.7576
Å
Cell c
7.0260
Å
α angle
99.21
°
β angle
99.21
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6SiTe3S2
Sc
6.00 · 50.0%
Si
1.00 · 8.3%
Te
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-1.4591
eV/atom
Corrected total energy
-78.6015
eV
Raw total energy
-77.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

ScTe Sc2TeS ScSi

Computed at

2022-06-29 18:52:17.974055

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: agm004627770).

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 agm004627770
data_agm004627770
_cell_length_a     6.75756
_cell_length_b     6.75756
_cell_length_c     7.02595
_cell_angle_alpha  99.21280
_cell_angle_beta   99.21280
_cell_angle_gamma  119.96476
_cell_volume       263.33329
_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 0.93162 0.59950 0.79413 1.00000
  Sc2 Sc 0.73614 0.73614 0.20495 1.00000
  Sc3 Sc 0.06838 0.40050 0.20587 1.00000
  Sc4 Sc 0.59950 0.93162 0.79413 1.00000
  Sc5 Sc 0.26386 0.26386 0.79505 1.00000
  Sc6 Sc 0.40050 0.06838 0.20587 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16639 0.83361 0.50000 1.00000
  Te2 Te 0.83361 0.16639 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33339 0.66661 0.00000 1.00000
  S2 S 0.66661 0.33339 0.00000 1.00000
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