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KSrInF6

Alexandria ALEX

Alex-ID: agm019396708 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
KSrInF6
Alex-ID
agm019396708
Elements
4
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
505.08
ų
Cell a
10.1555
Å
Cell b
10.1555
Å
Cell c
5.6550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrInF6
K
3.00 · 11.1%
Sr
3.00 · 11.1%
In
3.00 · 11.1%
F
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-3.3824
eV/atom
Corrected total energy
-133.5781
eV
Raw total energy
-133.5781
eV

Electronic Structure

Indirect band gap
5.2891
eV
Direct band gap
5.2955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5381
μB

Additional Information

Prototype ID

ABCD6_33_spg150

Decomposition

K5In3F14 Sr2InF7 SrF2

Computed at

2024-12-31 04:09:58

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: agm019396708).

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 agm019396708
data_agm019396708
_cell_length_a     10.15546
_cell_length_b     10.15546
_cell_length_c     5.65498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       505.08057
_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
  K1 K 0.71773 0.00000 0.00000 1.00000
  K2 K 0.00000 0.71773 0.00000 1.00000
  K3 K 0.28227 0.28227 0.00000 1.00000
  Sr1 Sr 0.37490 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.37490 0.50000 1.00000
  Sr3 Sr 0.62510 0.62510 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.33333 0.66667 0.99957 1.00000
  In3 In 0.66667 0.33333 0.00043 1.00000
  F1 F 0.93482 0.13122 0.29271 1.00000
  F2 F 0.86878 0.80360 0.29271 1.00000
  F3 F 0.19640 0.06518 0.29271 1.00000
  F4 F 0.13122 0.93482 0.70729 1.00000
  F5 F 0.80360 0.86878 0.70729 1.00000
  F6 F 0.06518 0.19640 0.70729 1.00000
  F7 F 0.55561 0.41736 0.22006 1.00000
  F8 F 0.58264 0.13825 0.22006 1.00000
  F9 F 0.86175 0.44439 0.22006 1.00000
  F10 F 0.41736 0.55561 0.77994 1.00000
  F11 F 0.13825 0.58264 0.77994 1.00000
  F12 F 0.44439 0.86175 0.77994 1.00000
  F13 F 0.25873 0.78521 0.21971 1.00000
  F14 F 0.21479 0.47352 0.21971 1.00000
  F15 F 0.52648 0.74127 0.21971 1.00000
  F16 F 0.78521 0.25873 0.78029 1.00000
  F17 F 0.47352 0.21479 0.78029 1.00000
  F18 F 0.74127 0.52648 0.78029 1.00000
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