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KCdH4SeO6F

Alexandria ALEX

Alex-ID: agm006349675 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KCdH4SeO6F
Alex-ID
agm006349675
Elements
6
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
374.56
ų
Cell a
6.4463
Å
Cell b
8.3104
Å
Cell c
7.5813
Å
α angle
90.00
°
β angle
112.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdH4SeO6F
K
2.00 · 7.1%
Cd
2.00 · 7.1%
H
8.00 · 28.6%
Se
2.00 · 7.1%
O
12.00 · 42.9%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.6003
eV/atom
Corrected total energy
-144.0978
eV
Raw total energy
-135.6703
eV

Electronic Structure

Indirect band gap
3.2964
eV
Direct band gap
3.3482
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4F6_0_spg11

Decomposition

K2Cd(SeO4)2 H2O CdF2

Computed at

2025-02-27 08:09:03

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: agm006349675).

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 agm006349675
data_agm006349675
_cell_length_a     6.44634
_cell_length_b     8.31036
_cell_length_c     7.58135
_cell_angle_alpha  90.00000
_cell_angle_beta   112.74605
_cell_angle_gamma  90.00000
_cell_volume       374.55636
_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 0.90709 0.75000 0.81510 1.00000
  K2 K 0.09291 0.25000 0.18490 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  H1 H 0.20687 0.42156 0.65275 1.00000
  H2 H 0.20687 0.07844 0.65275 1.00000
  H3 H 0.23683 0.89639 0.61747 1.00000
  H4 H 0.23683 0.60361 0.61747 1.00000
  H5 H 0.76317 0.39639 0.38253 1.00000
  H6 H 0.76317 0.10361 0.38253 1.00000
  H7 H 0.79313 0.92156 0.34725 1.00000
  H8 H 0.79313 0.57844 0.34725 1.00000
  Se1 Se 0.62607 0.25000 0.69060 1.00000
  Se2 Se 0.37393 0.75000 0.30940 1.00000
  O1 O 0.71592 0.41425 0.82986 1.00000
  O2 O 0.71592 0.08575 0.82986 1.00000
  O3 O 0.19894 0.97028 0.70500 1.00000
  O4 O 0.19894 0.52972 0.70500 1.00000
  O5 O 0.74248 0.25000 0.52834 1.00000
  O6 O 0.65612 0.75000 0.41806 1.00000
  O7 O 0.34388 0.25000 0.58194 1.00000
  O8 O 0.25752 0.75000 0.47166 1.00000
  O9 O 0.80106 0.02972 0.29500 1.00000
  O10 O 0.80106 0.47028 0.29500 1.00000
  O11 O 0.28408 0.91425 0.17014 1.00000
  O12 O 0.28408 0.58575 0.17014 1.00000
  F1 F 0.62008 0.75000 0.97982 1.00000
  F2 F 0.37992 0.25000 0.02018 1.00000
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