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K4SeF8

Alexandria ALEX

Alex-ID: agm098001629 · Space group: P1 (#1)

Basic Information

Formula
K4SeF8
Alex-ID
agm098001629
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.18
ų
Cell a
6.5247
Å
Cell b
7.6689
Å
Cell c
7.1033
Å
α angle
126.56
°
β angle
106.81
°
γ angle
85.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SeF8
K
4.00 · 30.8%
Se
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-2.6569
eV/atom
Corrected total energy
-53.8029
eV
Raw total energy
-53.8029
eV

Electronic Structure

Indirect band gap
3.9901
eV
Direct band gap
3.9937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0616
μB

Additional Information

Prototype ID

AB4C8_173_spg12

Decomposition

K2SeF6 KF

Computed at

2025-06-21 14:57:54

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: agm098001629).

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 agm098001629
data_agm098001629
_cell_length_a     6.52475
_cell_length_b     7.66890
_cell_length_c     7.10333
_cell_angle_alpha  126.56013
_cell_angle_beta   106.81113
_cell_angle_gamma  85.58920
_cell_volume       271.18436
_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 0.80893 0.66415 0.66125 1.00000
  K2 K 0.86291 0.05238 0.56437 1.00000
  K3 K 0.26630 0.65901 0.17952 1.00000
  K4 K 0.16050 0.35417 0.39151 1.00000
  Se1 Se 0.48281 0.03106 0.00811 1.00000
  F1 F 0.52891 0.97605 0.70770 1.00000
  F2 F 0.79670 0.02975 0.13326 1.00000
  F3 F 0.03861 0.41892 0.73444 1.00000
  F4 F 0.49863 0.36620 0.23223 1.00000
  F5 F 0.44964 0.72245 0.83027 1.00000
  F6 F 0.98246 0.65957 0.36836 1.00000
  F7 F 0.17161 0.02471 0.91047 1.00000
  F8 F 0.45199 0.04158 0.27853 1.00000
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