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Cs2Sc10Fe2I17

Alexandria ALEX

Alex-ID: agm009101698 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Sc10Fe2I17
Alex-ID
agm009101698
Elements
4
Sites
31
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,108.43
ų
Cell a
11.1284
Å
Cell b
11.1284
Å
Cell c
9.5588
Å
α angle
86.30
°
β angle
86.30
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sc10Fe2I17
Cs
2.00 · 6.5%
Sc
10.00 · 32.3%
Fe
2.00 · 6.5%
I
17.00 · 54.8%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.0771
eV/atom
Corrected total energy
-141.6974
eV
Raw total energy
-141.6974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5841
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C10D17_1_spg12

Decomposition

CsSc6FeI10 Cs3Sc2I9 Sc20Fe5I24 ScI3

Computed at

2024-09-13 12:37:48.437675

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: agm009101698).

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 agm009101698
data_agm009101698
_cell_length_a     11.12838
_cell_length_b     11.12838
_cell_length_c     9.55883
_cell_angle_alpha  86.30012
_cell_angle_beta   86.30012
_cell_angle_gamma  109.56283
_cell_volume       1108.43478
_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 0.66412 0.33588 0.50000 1.00000
  Cs2 Cs 0.33588 0.66412 0.50000 1.00000
  Sc1 Sc 0.74094 0.99169 0.93683 1.00000
  Sc2 Sc 0.25906 0.00831 0.06317 1.00000
  Sc3 Sc 0.00831 0.25906 0.06317 1.00000
  Sc4 Sc 0.99169 0.74094 0.93683 1.00000
  Sc5 Sc 0.68989 0.68989 0.05387 1.00000
  Sc6 Sc 0.31011 0.31011 0.94613 1.00000
  Sc7 Sc 0.93010 0.93010 0.20185 1.00000
  Sc8 Sc 0.06990 0.06990 0.79815 1.00000
  Sc9 Sc 0.80382 0.80382 0.70985 1.00000
  Sc10 Sc 0.19618 0.19618 0.29015 1.00000
  Fe1 Fe 0.88067 0.88067 0.94338 1.00000
  Fe2 Fe 0.11933 0.11933 0.05662 1.00000
  I1 I 0.63070 0.94735 0.66001 1.00000
  I2 I 0.36930 0.05265 0.33999 1.00000
  I3 I 0.05265 0.36930 0.33999 1.00000
  I4 I 0.94735 0.63070 0.66001 1.00000
  I5 I 0.50667 0.18915 0.92957 1.00000
  I6 I 0.49333 0.81085 0.07043 1.00000
  I7 I 0.81085 0.49333 0.07043 1.00000
  I8 I 0.18915 0.50667 0.92957 1.00000
  I9 I 0.57305 0.57305 0.79528 1.00000
  I10 I 0.42695 0.42695 0.20472 1.00000
  I11 I 0.23874 0.90389 0.78440 1.00000
  I12 I 0.76126 0.09611 0.21560 1.00000
  I13 I 0.09611 0.76126 0.21560 1.00000
  I14 I 0.90389 0.23874 0.78440 1.00000
  I15 I 0.28823 0.28823 0.63395 1.00000
  I16 I 0.71177 0.71177 0.36605 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000
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