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Sc7SiI12

Alexandria ALEX

Alex-ID: agm005804969 · Space group: R-3 (#148)

Basic Information

Formula
Sc7SiI12
Alex-ID
agm005804969
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
664.42
ų
Cell a
9.3564
Å
Cell b
9.3564
Å
Cell c
9.3564
Å
α angle
107.91
°
β angle
107.91
°
γ angle
107.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7SiI12
Sc
7.00 · 35.0%
Si
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.1181
eV/atom
Corrected total energy
-90.7071
eV
Raw total energy
-90.7071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3274
Total magnetisation
0.2866
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Sc2I3 Sc4SiI6 ScI3

Computed at

2023-07-16 08:54:24.944779

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: agm005804969).

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 agm005804969
data_agm005804969
_cell_length_a     9.35637
_cell_length_b     9.35637
_cell_length_c     9.35637
_cell_angle_alpha  107.91265
_cell_angle_beta   107.91265
_cell_angle_gamma  107.91265
_cell_volume       664.41837
_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 0.97014 0.69917 0.90171 1.00000
  Sc2 Sc 0.30083 0.09829 0.02986 1.00000
  Sc3 Sc 0.09829 0.02986 0.30083 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.90171 0.97014 0.69917 1.00000
  Sc6 Sc 0.69917 0.90171 0.97014 1.00000
  Sc7 Sc 0.02986 0.30083 0.09829 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92345 0.31190 0.77558 1.00000
  I2 I 0.68810 0.22442 0.07655 1.00000
  I3 I 0.46078 0.15552 0.38478 1.00000
  I4 I 0.84448 0.61522 0.53922 1.00000
  I5 I 0.22442 0.07655 0.68810 1.00000
  I6 I 0.61522 0.53922 0.84448 1.00000
  I7 I 0.38478 0.46078 0.15552 1.00000
  I8 I 0.77558 0.92345 0.31190 1.00000
  I9 I 0.15552 0.38478 0.46078 1.00000
  I10 I 0.53922 0.84448 0.61522 1.00000
  I11 I 0.31190 0.77558 0.92345 1.00000
  I12 I 0.07655 0.68810 0.22442 1.00000
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