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Cs(FeI3)2

Alexandria ALEX

Alex-ID: agm005659296 · Space group: C2/c (#15)

Basic Information

Formula
Cs(FeI3)2
Alex-ID
agm005659296
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
934.46
ų
Cell a
7.1978
Å
Cell b
11.4522
Å
Cell c
11.4522
Å
α angle
95.62
°
β angle
86.03
°
γ angle
86.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(FeI3)2
Cs
2.00 · 11.1%
Fe
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.4693
eV/atom
Corrected total energy
-62.6126
eV
Raw total energy
-62.6126
eV

Electronic Structure

Indirect band gap
0.0563
eV
Direct band gap
0.0624
eV
DOS at Fermi level
9.4198
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C6_981_spg15

Decomposition

CsFeI4 FeI2

Computed at

2023-07-12 08:50:03.625553

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: agm005659296).

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 agm005659296
data_agm005659296
_cell_length_a     7.19778
_cell_length_b     11.45222
_cell_length_c     11.45222
_cell_angle_alpha  95.62455
_cell_angle_beta   86.02874
_cell_angle_gamma  86.02875
_cell_volume       934.46022
_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 0.25000 0.12841 0.87159 1.00000
  Cs2 Cs 0.75000 0.87159 0.12841 1.00000
  Fe1 Fe 0.28064 0.63156 0.77223 1.00000
  Fe2 Fe 0.21936 0.22777 0.36844 1.00000
  Fe3 Fe 0.71936 0.36844 0.22777 1.00000
  Fe4 Fe 0.78064 0.77223 0.63156 1.00000
  I1 I 0.43939 0.71335 0.58597 1.00000
  I2 I 0.06061 0.41403 0.28665 1.00000
  I3 I 0.56061 0.28665 0.41403 1.00000
  I4 I 0.93939 0.58597 0.71335 1.00000
  I5 I 0.93941 0.81028 0.43706 1.00000
  I6 I 0.56059 0.56294 0.18972 1.00000
  I7 I 0.06059 0.18972 0.56294 1.00000
  I8 I 0.43941 0.43706 0.81028 1.00000
  I9 I 0.25929 0.78780 0.95117 1.00000
  I10 I 0.24071 0.04883 0.21220 1.00000
  I11 I 0.74071 0.21220 0.04883 1.00000
  I12 I 0.75929 0.95117 0.78780 1.00000
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