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CsInF4

Alexandria ALEX

Alex-ID: agm077831002 · Space group: C2/c (#15)

Basic Information

Formula
CsInF4
Alex-ID
agm077831002
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.89
ų
Cell a
8.0004
Å
Cell b
8.0004
Å
Cell c
5.8044
Å
α angle
69.33
°
β angle
110.67
°
γ angle
137.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInF4
Cs
2.00 · 16.7%
In
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-2.9676
eV/atom
Corrected total energy
-54.2273
eV
Raw total energy
-54.2273
eV

Electronic Structure

Indirect band gap
4.3980
eV
Direct band gap
4.3980
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0069
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

CsInF4

Computed at

2025-01-09 08:59:21

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: agm077831002).

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 agm077831002
data_agm077831002
_cell_length_a     8.00035
_cell_length_b     8.00035
_cell_length_c     5.80444
_cell_angle_alpha  69.33256
_cell_angle_beta   110.66744
_cell_angle_gamma  137.12922
_cell_volume       233.88605
_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 0.75672 0.75672 0.25000 1.00000
  Cs2 Cs 0.24328 0.24328 0.75000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  F1 F 0.19389 0.40012 0.15796 1.00000
  F2 F 0.80611 0.59988 0.84204 1.00000
  F3 F 0.40012 0.19389 0.34204 1.00000
  F4 F 0.59988 0.80611 0.65796 1.00000
  F5 F 0.70902 0.16510 0.20811 1.00000
  F6 F 0.29098 0.83490 0.79189 1.00000
  F7 F 0.16510 0.70902 0.29189 1.00000
  F8 F 0.83490 0.29098 0.70811 1.00000
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