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CsIn2IF2

Alexandria ALEX

Alex-ID: agm004746643 · Space group: P2_1/m (#11)

Basic Information

Formula
CsIn2IF2
Alex-ID
agm004746643
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
439.25
ų
Cell a
6.6597
Å
Cell b
6.5950
Å
Cell c
10.0592
Å
α angle
96.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn2IF2
Cs
2.00 · 16.7%
In
4.00 · 33.3%
I
2.00 · 16.7%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-1.6980
eV/atom
Corrected total energy
-41.9493
eV
Raw total energy
-41.9493
eV

Electronic Structure

Indirect band gap
1.2255
eV
Direct band gap
1.2620
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_247_spg11

Decomposition

Cs2InF5 InI CsI In

Computed at

2022-07-11 23:31:12.417956

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: agm004746643).

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 agm004746643
data_agm004746643
_cell_length_a     6.65972
_cell_length_b     6.59495
_cell_length_c     10.05924
_cell_angle_alpha  96.17268
_cell_angle_beta   90.00018
_cell_angle_gamma  89.99987
_cell_volume       439.24547
_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 0.75000 0.26870 0.61248 1.00000
  Cs2 Cs 0.25000 0.73130 0.38752 1.00000
  In1 In 0.50643 0.18156 0.16423 1.00000
  In2 In 0.99356 0.18157 0.16422 1.00000
  In3 In 0.00644 0.81843 0.83578 1.00000
  In4 In 0.49357 0.81844 0.83577 1.00000
  I1 I 0.25000 0.37592 0.83200 1.00000
  I2 I 0.75000 0.62408 0.16800 1.00000
  F1 F 0.25000 0.28376 0.32287 1.00000
  F2 F 0.25000 0.83320 0.66533 1.00000
  F3 F 0.75000 0.71624 0.67713 1.00000
  F4 F 0.75000 0.16680 0.33467 1.00000
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