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Sc7SbI12

Alexandria ALEX

Alex-ID: agm005807635 · Space group: R-3 (#148)

Basic Information

Formula
Sc7SbI12
Alex-ID
agm005807635
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
680.92
ų
Cell a
9.4419
Å
Cell b
9.4419
Å
Cell c
9.4419
Å
α angle
108.00
°
β angle
108.00
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7SbI12
Sc
7.00 · 35.0%
Sb
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.0834
eV/atom
Corrected total energy
-88.7130
eV
Raw total energy
-88.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
9.8360
Total magnetisation
0.2607
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Sc2I3 Sc2Sb ScI3

Computed at

2023-07-16 07:40:26.683886

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: agm005807635).

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 agm005807635
data_agm005807635
_cell_length_a     9.44193
_cell_length_b     9.44193
_cell_length_c     9.44193
_cell_angle_alpha  108.00337
_cell_angle_beta   108.00338
_cell_angle_gamma  108.00339
_cell_volume       680.91835
_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 0.96490 0.67944 0.89356 1.00000
  Sc2 Sc 0.32056 0.10644 0.03510 1.00000
  Sc3 Sc 0.10644 0.03510 0.32056 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.89356 0.96490 0.67944 1.00000
  Sc6 Sc 0.67944 0.89356 0.96490 1.00000
  Sc7 Sc 0.03510 0.32056 0.10644 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92285 0.31265 0.77596 1.00000
  I2 I 0.68735 0.22404 0.07715 1.00000
  I3 I 0.46232 0.15652 0.38604 1.00000
  I4 I 0.84348 0.61396 0.53768 1.00000
  I5 I 0.22404 0.07715 0.68735 1.00000
  I6 I 0.61396 0.53768 0.84348 1.00000
  I7 I 0.38604 0.46232 0.15652 1.00000
  I8 I 0.77596 0.92285 0.31265 1.00000
  I9 I 0.15652 0.38604 0.46232 1.00000
  I10 I 0.53768 0.84348 0.61396 1.00000
  I11 I 0.31265 0.77596 0.92285 1.00000
  I12 I 0.07715 0.68735 0.22404 1.00000
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