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Sc(IO3)2

Alexandria ALEX

Alex-ID: agm005687091 · Space group: C2/c (#15)

Basic Information

Formula
Sc(IO3)2
Alex-ID
agm005687091
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.07
ų
Cell a
5.5808
Å
Cell b
7.3176
Å
Cell c
7.3176
Å
α angle
102.53
°
β angle
83.61
°
γ angle
83.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(IO3)2
Sc
2.00 · 11.1%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-1.4879
eV/atom
Corrected total energy
-105.1442
eV
Raw total energy
-96.7167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
8.1403
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_856_spg15

Decomposition

Sc(IO3)3 Sc2O3 I

Computed at

2023-07-09 02:42:12.892607

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: agm005687091).

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 agm005687091
data_agm005687091
_cell_length_a     5.58080
_cell_length_b     7.31758
_cell_length_c     7.31758
_cell_angle_alpha  102.52674
_cell_angle_beta   83.60827
_cell_angle_gamma  83.60826
_cell_volume       287.06738
_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 0.25000 0.07941 0.92059 1.00000
  Sc2 Sc 0.75000 0.92059 0.07941 1.00000
  I1 I 0.29402 0.55365 0.81668 1.00000
  I2 I 0.20598 0.18332 0.44635 1.00000
  I3 I 0.70598 0.44635 0.18332 1.00000
  I4 I 0.79402 0.81668 0.55365 1.00000
  O1 O 0.52735 0.71110 0.47828 1.00000
  O2 O 0.97265 0.52172 0.28890 1.00000
  O3 O 0.47265 0.28890 0.52172 1.00000
  O4 O 0.02735 0.47828 0.71110 1.00000
  O5 O 0.85168 0.94013 0.35270 1.00000
  O6 O 0.64832 0.64730 0.05987 1.00000
  O7 O 0.14832 0.05987 0.64730 1.00000
  O8 O 0.35168 0.35270 0.94013 1.00000
  O9 O 0.10234 0.82265 0.92473 1.00000
  O10 O 0.39766 0.07527 0.17735 1.00000
  O11 O 0.89766 0.17735 0.07527 1.00000
  O12 O 0.60234 0.92473 0.82265 1.00000
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