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K2Se(Cl2F)2

Alexandria ALEX

Alex-ID: agm004565629 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Se(Cl2F)2
Alex-ID
agm004565629
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.27
ų
Cell a
6.7958
Å
Cell b
6.7958
Å
Cell c
6.7958
Å
α angle
94.84
°
β angle
117.25
°
γ angle
117.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Se(Cl2F)2
K
2.00 · 22.2%
Se
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-1.8363
eV/atom
Corrected total energy
-30.0778
eV
Raw total energy
-30.0778
eV

Electronic Structure

Indirect band gap
2.6357
eV
Direct band gap
2.8998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

K2SeCl6 KCl KSeF5

Computed at

2022-06-19 12:52:57.795833

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: agm004565629).

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 agm004565629
data_agm004565629
_cell_length_a     6.79580
_cell_length_b     6.79580
_cell_length_c     6.79580
_cell_angle_alpha  94.83924
_cell_angle_beta   117.24652
_cell_angle_gamma  117.24652
_cell_volume       230.27232
_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 0.50000 0.75000 0.25000 1.00000
  K2 K 0.50000 0.25000 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.75555 0.24445 1.00000
  Cl2 Cl 0.51110 0.75555 0.75555 1.00000
  Cl3 Cl 0.00000 0.24445 0.75555 1.00000
  Cl4 Cl 0.48890 0.24445 0.24445 1.00000
  F1 F 0.00000 0.79013 0.79013 1.00000
  F2 F 1.00000 0.20987 0.20987 1.00000
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