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CsK2InF6

Alexandria ALEX

Alex-ID: agm017453628 · Space group: R3 (#146)

Basic Information

Formula
CsK2InF6
Alex-ID
agm017453628
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
215.74
ų
Cell a
6.8792
Å
Cell b
6.8792
Å
Cell c
6.8792
Å
α angle
57.27
°
β angle
57.27
°
γ angle
57.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2InF6
Cs
1.00 · 10.0%
K
2.00 · 20.0%
In
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-2.9966
eV/atom
Corrected total energy
-44.3202
eV
Raw total energy
-44.3202
eV

Electronic Structure

Indirect band gap
5.1634
eV
Direct band gap
5.2595
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2321
μB

Additional Information

Prototype ID

ABC2D6_2280_spg8

Decomposition

K3InF6 Cs2KInF6

Computed at

2024-12-21 10:47:10

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: agm017453628).

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 agm017453628
data_agm017453628
_cell_length_a     6.87920
_cell_length_b     6.87920
_cell_length_c     6.87920
_cell_angle_alpha  57.27177
_cell_angle_beta   57.27177
_cell_angle_gamma  57.27177
_cell_volume       215.73570
_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 0.19502 0.19502 0.19502 1.00000
  K1 K 0.46678 0.46678 0.46678 1.00000
  K2 K 0.97983 0.97983 0.97983 1.00000
  In1 In 0.67749 0.67749 0.67749 1.00000
  F1 F 0.45716 0.00691 0.75892 1.00000
  F2 F 0.75892 0.45716 0.00691 1.00000
  F3 F 0.00691 0.75892 0.45716 1.00000
  F4 F 0.61253 0.84249 0.34134 1.00000
  F5 F 0.34134 0.61253 0.84249 1.00000
  F6 F 0.84249 0.34134 0.61253 1.00000
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