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Sc(CuI3)2

Alexandria ALEX

Alex-ID: agm003500211 · Space group: C2/c (#15)

Basic Information

Formula
Sc(CuI3)2
Alex-ID
agm003500211
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
641.48
ų
Cell a
7.4541
Å
Cell b
9.3804
Å
Cell c
9.3804
Å
α angle
84.58
°
β angle
82.06
°
γ angle
82.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(CuI3)2
Sc
2.00 · 11.1%
Cu
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.5521
eV/atom
Corrected total energy
-57.8427
eV
Raw total energy
-57.8427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_692_spg15

Decomposition

Cu3I4 I ScI3

Computed at

2022-03-10 21:18:52.142066

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: agm003500211).

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 agm003500211
data_agm003500211
_cell_length_a     7.45412
_cell_length_b     9.38043
_cell_length_c     9.38043
_cell_angle_alpha  84.57985
_cell_angle_beta   82.05879
_cell_angle_gamma  82.05879
_cell_volume       641.48485
_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 0.09858 0.90142 1.00000
  Sc2 Sc 0.75000 0.90142 0.09858 1.00000
  Cu1 Cu 0.17745 0.60121 0.75338 1.00000
  Cu2 Cu 0.32255 0.24662 0.39879 1.00000
  Cu3 Cu 0.82255 0.39879 0.24662 1.00000
  Cu4 Cu 0.67745 0.75338 0.60121 1.00000
  I1 I 0.37021 0.70920 0.53815 1.00000
  I2 I 0.12979 0.46185 0.29080 1.00000
  I3 I 0.62979 0.29080 0.46185 1.00000
  I4 I 0.87021 0.53815 0.70920 1.00000
  I5 I 0.85623 0.88357 0.37591 1.00000
  I6 I 0.64377 0.62409 0.11643 1.00000
  I7 I 0.14377 0.11643 0.62409 1.00000
  I8 I 0.35623 0.37591 0.88357 1.00000
  I9 I 0.11833 0.80511 0.95891 1.00000
  I10 I 0.38167 0.04109 0.19489 1.00000
  I11 I 0.88167 0.19489 0.04109 1.00000
  I12 I 0.61833 0.95891 0.80511 1.00000
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