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Sc8Si3Te4Se

Alexandria ALEX

Alex-ID: agm004716632 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc8Si3Te4Se
Alex-ID
agm004716632
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.91
ų
Cell a
7.9720
Å
Cell b
8.1161
Å
Cell c
7.9719
Å
α angle
119.42
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Si3Te4Se
Sc
8.00 · 50.0%
Si
3.00 · 18.8%
Te
4.00 · 25.0%
Se
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.0899
eV/atom
Corrected total energy
-100.4170
eV
Raw total energy
-100.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.6176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

ScTe Sc2TeSe ScSi

Computed at

2023-02-05 09:53:02.185137

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: agm004716632).

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 agm004716632
data_agm004716632
_cell_length_a     7.97196
_cell_length_b     8.11606
_cell_length_c     7.97190
_cell_angle_alpha  119.41518
_cell_angle_beta   120.00025
_cell_angle_gamma  90.00000
_cell_volume       367.90716
_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 0.24339 0.71584 0.97245 1.00000
  Sc2 Sc 0.24341 0.71585 0.48681 1.00000
  Sc3 Sc 0.26096 0.28289 0.52193 1.00000
  Sc4 Sc 0.72906 0.71584 0.97245 1.00000
  Sc5 Sc 0.27094 0.28416 0.02755 1.00000
  Sc6 Sc 0.73904 0.71711 0.47807 1.00000
  Sc7 Sc 0.75659 0.28415 0.51319 1.00000
  Sc8 Sc 0.75661 0.28416 0.02755 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
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