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KHSeOF4

Alexandria ALEX

Alex-ID: agm006337756 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KHSeOF4
Alex-ID
agm006337756
Elements
5
Sites
32
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.55
ų
Cell a
8.1603
Å
Cell b
8.1603
Å
Cell c
13.3965
Å
α angle
81.34
°
β angle
98.66
°
γ angle
146.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHSeOF4
K
4.00 · 12.5%
H
4.00 · 12.5%
Se
4.00 · 12.5%
O
4.00 · 12.5%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1916
eV/atom
Corrected total energy
-144.0224
eV
Raw total energy
-141.2132
eV

Electronic Structure

Indirect band gap
5.0861
eV
Direct band gap
5.2192
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_8_spg15

Decomposition

KHSeOF4

Computed at

2024-12-21 16:15:48

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: agm006337756).

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 agm006337756
data_agm006337756
_cell_length_a     8.16028
_cell_length_b     8.16028
_cell_length_c     13.39651
_cell_angle_alpha  81.33557
_cell_angle_beta   98.66443
_cell_angle_gamma  146.39751
_cell_volume       487.54775
_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 0.46859 0.75400 0.13334 1.00000
  K2 K 0.24600 0.53141 0.63334 1.00000
  K3 K 0.75400 0.46859 0.36666 1.00000
  K4 K 0.53141 0.24600 0.86666 1.00000
  H1 H 0.41732 0.79286 0.38086 1.00000
  H2 H 0.20714 0.58268 0.88086 1.00000
  H3 H 0.58268 0.20714 0.61914 1.00000
  H4 H 0.79286 0.41732 0.11914 1.00000
  Se1 Se 0.10323 0.90032 0.11569 1.00000
  Se2 Se 0.09968 0.89677 0.61569 1.00000
  Se3 Se 0.90032 0.10323 0.38431 1.00000
  Se4 Se 0.89677 0.09968 0.88431 1.00000
  O1 O 0.60727 0.99797 0.34786 1.00000
  O2 O 0.00203 0.39273 0.84786 1.00000
  O3 O 0.99797 0.60727 0.15214 1.00000
  O4 O 0.39273 0.00203 0.65214 1.00000
  F1 F 0.12671 0.49960 0.42099 1.00000
  F2 F 0.50040 0.87329 0.92099 1.00000
  F3 F 0.00923 0.23756 0.24666 1.00000
  F4 F 0.76244 0.99077 0.74666 1.00000
  F5 F 0.76753 0.95619 0.52092 1.00000
  F6 F 0.04381 0.23247 0.02092 1.00000
  F7 F 0.66399 0.73054 0.35541 1.00000
  F8 F 0.26946 0.33601 0.85541 1.00000
  F9 F 0.23247 0.04381 0.47908 1.00000
  F10 F 0.95619 0.76753 0.97908 1.00000
  F11 F 0.73054 0.66399 0.14459 1.00000
  F12 F 0.33601 0.26946 0.64459 1.00000
  F13 F 0.23756 0.00923 0.25334 1.00000
  F14 F 0.99077 0.76244 0.75334 1.00000
  F15 F 0.87329 0.50040 0.57901 1.00000
  F16 F 0.49960 0.12671 0.07901 1.00000
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