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CsIn(FeI3)2

Alexandria ALEX

Alex-ID: agm004946992 · Space group: C2/c (#15)

Basic Information

Formula
CsIn(FeI3)2
Alex-ID
agm004946992
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
919.16
ų
Cell a
10.7287
Å
Cell b
10.7287
Å
Cell c
8.3136
Å
α angle
101.34
°
β angle
101.34
°
γ angle
85.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn(FeI3)2
Cs
2.00 · 10.0%
In
2.00 · 10.0%
Fe
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-68.7159
eV
Raw total energy
-68.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
21.8544
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

CsInI4 Fe FeI2

Computed at

2022-07-22 17:25:00.610189

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: agm004946992).

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 agm004946992
data_agm004946992
_cell_length_a     10.72874
_cell_length_b     10.72874
_cell_length_c     8.31357
_cell_angle_alpha  101.34194
_cell_angle_beta   101.34194
_cell_angle_gamma  85.51995
_cell_volume       919.15508
_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 0.18696 0.81304 0.25000 1.00000
  Cs2 Cs 0.81304 0.18696 0.75000 1.00000
  In1 In 0.60907 0.39093 0.25000 1.00000
  In2 In 0.39093 0.60907 0.75000 1.00000
  Fe1 Fe 0.29460 0.12981 0.75792 1.00000
  Fe2 Fe 0.87019 0.70540 0.74208 1.00000
  Fe3 Fe 0.70540 0.87019 0.24208 1.00000
  Fe4 Fe 0.12981 0.29460 0.25792 1.00000
  I1 I 0.91142 0.40966 0.17797 1.00000
  I2 I 0.59034 0.08858 0.32203 1.00000
  I3 I 0.08858 0.59034 0.82203 1.00000
  I4 I 0.40966 0.91142 0.67797 1.00000
  I5 I 0.17208 0.11116 0.00347 1.00000
  I6 I 0.88884 0.82792 0.49653 1.00000
  I7 I 0.82792 0.88884 0.99653 1.00000
  I8 I 0.11116 0.17208 0.50347 1.00000
  I9 I 0.30657 0.45940 0.33808 1.00000
  I10 I 0.54060 0.69343 0.16192 1.00000
  I11 I 0.69343 0.54060 0.66192 1.00000
  I12 I 0.45940 0.30657 0.83808 1.00000
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