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Cs2InF5

Alexandria ALEX

Alex-ID: agm003469445 · Space group: I4mm (#107)

Basic Information

Formula
Cs2InF5
Alex-ID
agm003469445
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
208.06
ų
Cell a
6.9432
Å
Cell b
6.9432
Å
Cell c
6.5422
Å
α angle
122.10
°
β angle
122.10
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2InF5
Cs
2.00 · 25.0%
In
1.00 · 12.5%
F
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-2.9093
eV/atom
Corrected total energy
-34.8597
eV
Raw total energy
-34.8597
eV

Electronic Structure

Indirect band gap
4.8043
eV
Direct band gap
4.8462
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2066
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

Cs2InF5

Computed at

2022-03-23 16:15:40.832967

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: agm003469445).

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 agm003469445
data_agm003469445
_cell_length_a     6.94318
_cell_length_b     6.94322
_cell_length_c     6.54223
_cell_angle_alpha  122.10397
_cell_angle_beta   122.10277
_cell_angle_gamma  89.99433
_cell_volume       208.05603
_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 0.23412 0.73455 0.46868 1.00000
  Cs2 Cs 0.73454 0.23410 0.46867 1.00000
  In1 In 0.97169 0.97169 0.94338 1.00000
  F1 F 0.81912 0.23057 0.04977 1.00000
  F2 F 0.23086 0.23086 0.05033 1.00000
  F3 F 0.81896 0.81896 0.04916 1.00000
  F4 F 0.23056 0.81909 0.04974 1.00000
  F5 F 0.73715 0.73718 0.47428 1.00000
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