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KCdH4SO6F

Alexandria ALEX

Alex-ID: agm006349664 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KCdH4SO6F
Alex-ID
agm006349664
Elements
6
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
357.59
ų
Cell a
6.4362
Å
Cell b
8.1668
Å
Cell c
7.3928
Å
α angle
90.00
°
β angle
113.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdH4SO6F
K
2.00 · 7.1%
Cd
2.00 · 7.1%
H
8.00 · 28.6%
S
2.00 · 7.1%
O
12.00 · 42.9%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.8659
eV/atom
Corrected total energy
-152.8079
eV
Raw total energy
-143.0535
eV

Electronic Structure

Indirect band gap
3.9296
eV
Direct band gap
3.9904
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4F6_0_spg11

Decomposition

K2Cd2(SO4)3 K2SO4 H2O CdF2

Computed at

2025-03-01 04:55:31

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: agm006349664).

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 agm006349664
data_agm006349664
_cell_length_a     6.43620
_cell_length_b     8.16682
_cell_length_c     7.39281
_cell_angle_alpha  90.00000
_cell_angle_beta   113.04174
_cell_angle_gamma  90.00000
_cell_volume       357.58850
_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 0.41130 0.75000 0.81089 1.00000
  K2 K 0.58870 0.25000 0.18911 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  H1 H 0.71490 0.42243 0.64724 1.00000
  H2 H 0.71490 0.07757 0.64724 1.00000
  H3 H 0.74326 0.89354 0.60654 1.00000
  H4 H 0.74326 0.60646 0.60654 1.00000
  H5 H 0.25674 0.39354 0.39346 1.00000
  H6 H 0.25674 0.10646 0.39346 1.00000
  H7 H 0.28510 0.92243 0.35276 1.00000
  H8 H 0.28510 0.57757 0.35276 1.00000
  S1 S 0.12494 0.25000 0.69368 1.00000
  S2 S 0.87506 0.75000 0.30632 1.00000
  O1 O 0.20432 0.39977 0.81979 1.00000
  O2 O 0.20432 0.10023 0.81979 1.00000
  O3 O 0.70209 0.96671 0.69606 1.00000
  O4 O 0.70209 0.53329 0.69606 1.00000
  O5 O 0.22730 0.25000 0.54464 1.00000
  O6 O 0.12758 0.75000 0.40606 1.00000
  O7 O 0.87242 0.25000 0.59394 1.00000
  O8 O 0.77270 0.75000 0.45536 1.00000
  O9 O 0.29791 0.03329 0.30394 1.00000
  O10 O 0.29791 0.46671 0.30394 1.00000
  O11 O 0.79568 0.89977 0.18021 1.00000
  O12 O 0.79568 0.60023 0.18021 1.00000
  F1 F 0.12972 0.75000 0.97699 1.00000
  F2 F 0.87028 0.25000 0.02301 1.00000
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