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K2SeF4

Alexandria ALEX

Alex-ID: agm096051992 · Space group: P-1 (#2)

Basic Information

Formula
K2SeF4
Alex-ID
agm096051992
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.89
ų
Cell a
3.8685
Å
Cell b
6.0763
Å
Cell c
6.3185
Å
α angle
92.55
°
β angle
96.38
°
γ angle
84.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SeF4
K
2.00 · 28.6%
Se
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-2.4177
eV/atom
Corrected total energy
-28.3010
eV
Raw total energy
-28.3010
eV

Electronic Structure

Indirect band gap
2.0540
eV
Direct band gap
2.0755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6209_spg6

Decomposition

K2SeF6 Se KF

Computed at

2025-04-10 18:35:47

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: agm096051992).

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 agm096051992
data_agm096051992
_cell_length_a     3.86853
_cell_length_b     6.07629
_cell_length_c     6.31846
_cell_angle_alpha  92.54888
_cell_angle_beta   96.38207
_cell_angle_gamma  84.71689
_cell_volume       146.88837
_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 0.42889 0.07142 0.99985 1.00000
  K2 K 0.42800 0.57102 0.50016 1.00000
  Se1 Se 0.92862 0.57149 0.00005 1.00000
  F1 F 0.83692 0.31545 0.79081 1.00000
  F2 F 0.88870 0.37190 0.24444 1.00000
  F3 F 0.96813 0.77116 0.75564 1.00000
  F4 F 0.02074 0.82756 0.20905 1.00000
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