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KHSeO4

Alexandria ALEX

Alex-ID: agm007654872 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KHSeO4
Alex-ID
agm007654872
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
469.29
ų
Cell a
7.9002
Å
Cell b
6.6046
Å
Cell c
11.0249
Å
α angle
90.00
°
β angle
125.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHSeO4
K
4.00 · 14.3%
H
4.00 · 14.3%
Se
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.5232
eV/atom
Corrected total energy
-153.3109
eV
Raw total energy
-142.0742
eV

Electronic Structure

Indirect band gap
3.6462
eV
Direct band gap
3.6474
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2707
μB

Additional Information

Prototype ID

ABCD4_462_spg33

Decomposition

KHSeO4

Computed at

2024-12-05 09:26:55

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: agm007654872).

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 agm007654872
data_agm007654872
_cell_length_a     7.90018
_cell_length_b     6.60464
_cell_length_c     11.02490
_cell_angle_alpha  90.00000
_cell_angle_beta   125.33458
_cell_angle_gamma  90.00000
_cell_volume       469.28661
_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 0.70554 0.15325 0.36667 1.00000
  K2 K 0.29446 0.65325 0.13333 1.00000
  K3 K 0.29446 0.84675 0.63333 1.00000
  K4 K 0.70554 0.34675 0.86667 1.00000
  H1 H 0.92677 0.05694 0.18323 1.00000
  H2 H 0.07323 0.55694 0.31677 1.00000
  H3 H 0.07323 0.94306 0.81677 1.00000
  H4 H 0.92677 0.44306 0.68323 1.00000
  Se1 Se 0.73979 0.76829 0.08797 1.00000
  Se2 Se 0.26021 0.26829 0.41203 1.00000
  Se3 Se 0.26021 0.23171 0.91203 1.00000
  Se4 Se 0.73979 0.73171 0.58797 1.00000
  O1 O 0.68530 0.78911 0.21091 1.00000
  O2 O 0.31470 0.28911 0.28909 1.00000
  O3 O 0.31470 0.21089 0.78909 1.00000
  O4 O 0.68530 0.71089 0.71091 1.00000
  O5 O 0.54338 0.71047 0.91814 1.00000
  O6 O 0.45662 0.21047 0.58186 1.00000
  O7 O 0.45662 0.28953 0.08186 1.00000
  O8 O 0.54338 0.78953 0.41814 1.00000
  O9 O 0.93834 0.60930 0.14466 1.00000
  O10 O 0.06166 0.10930 0.35534 1.00000
  O11 O 0.06166 0.39070 0.85534 1.00000
  O12 O 0.93834 0.89070 0.64466 1.00000
  O13 O 0.82857 0.00843 0.07468 1.00000
  O14 O 0.17143 0.50843 0.42532 1.00000
  O15 O 0.17143 0.99157 0.92532 1.00000
  O16 O 0.82857 0.49157 0.57468 1.00000
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