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Cs5(ScI6)2

Alexandria ALEX

Alex-ID: agm005672122 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(ScI6)2
Alex-ID
agm005672122
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,091.57
ų
Cell a
8.4641
Å
Cell b
11.4306
Å
Cell c
12.6573
Å
α angle
105.16
°
β angle
90.00
°
γ angle
111.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(ScI6)2
Cs
5.00 · 26.3%
Sc
2.00 · 10.5%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-1.2917
eV/atom
Corrected total energy
-60.0893
eV
Raw total energy
-60.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.5481
Total magnetisation
0.7734
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

CsI3 Cs3Sc2I9 CsI

Computed at

2023-06-26 08:48:37.357886

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: agm005672122).

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 agm005672122
data_agm005672122
_cell_length_a     8.46414
_cell_length_b     11.43057
_cell_length_c     12.65726
_cell_angle_alpha  105.15703
_cell_angle_beta   90.00000
_cell_angle_gamma  111.73050
_cell_volume       1091.57357
_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
  Cs1 Cs 0.31078 0.62156 0.64722 1.00000
  Cs2 Cs 0.30441 0.60882 0.14914 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.69559 0.39118 0.85086 1.00000
  Cs5 Cs 0.68922 0.37844 0.35278 1.00000
  Sc1 Sc 0.75210 0.00000 1.00000 1.00000
  Sc2 Sc 0.24790 1.00000 0.00000 1.00000
  I1 I 0.99679 0.99358 0.16044 1.00000
  I2 I 0.11017 0.72062 0.92747 1.00000
  I3 I 0.61045 0.72062 0.92747 1.00000
  I4 I 0.10231 0.69391 0.41221 1.00000
  I5 I 0.59160 0.69391 0.41221 1.00000
  I6 I 0.50266 0.00532 0.83840 1.00000
  I7 I 0.49734 0.99468 0.16160 1.00000
  I8 I 0.89769 0.30609 0.58779 1.00000
  I9 I 0.40840 0.30609 0.58779 1.00000
  I10 I 0.88983 0.27938 0.07253 1.00000
  I11 I 0.38955 0.27938 0.07253 1.00000
  I12 I 0.00321 0.00642 0.83956 1.00000
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