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Sc8SiSn6

Alexandria ALEX

Alex-ID: agm072868331 · Space group: R-3 (#148)

Basic Information

Formula
Sc8SiSn6
Alex-ID
agm072868331
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
358.96
ų
Cell a
7.4194
Å
Cell b
7.4194
Å
Cell c
7.4194
Å
α angle
72.00
°
β angle
72.00
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8SiSn6
Sc
8.00 · 53.3%
Si
1.00 · 6.7%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.5355
eV/atom
Corrected total energy
-88.1242
eV
Raw total energy
-88.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
8.9419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sc6Sn5 ScSi ScSn2

Computed at

2024-10-07 07:47:41.239027

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: agm072868331).

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 agm072868331
data_agm072868331
_cell_length_a     7.41943
_cell_length_b     7.41943
_cell_length_c     7.41943
_cell_angle_alpha  71.99503
_cell_angle_beta   71.99503
_cell_angle_gamma  71.99503
_cell_volume       358.95826
_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 0.28732 0.28732 0.28732 1.00000
  Sc2 Sc 0.71268 0.71268 0.71268 1.00000
  Sc3 Sc 0.85464 0.08531 0.33771 1.00000
  Sc4 Sc 0.33771 0.85464 0.08531 1.00000
  Sc5 Sc 0.08531 0.33771 0.85464 1.00000
  Sc6 Sc 0.14536 0.91469 0.66229 1.00000
  Sc7 Sc 0.66229 0.14536 0.91469 1.00000
  Sc8 Sc 0.91469 0.66229 0.14536 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.12073 0.64744 0.45796 1.00000
  Sn2 Sn 0.45796 0.12073 0.64744 1.00000
  Sn3 Sn 0.64744 0.45796 0.12073 1.00000
  Sn4 Sn 0.87927 0.35256 0.54204 1.00000
  Sn5 Sn 0.54204 0.87927 0.35256 1.00000
  Sn6 Sn 0.35256 0.54204 0.87927 1.00000
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