Navigation

HEAS Data Platform · Materials Science Database

KHSeO4

Alexandria ALEX

Alex-ID: agm007654962 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KHSeO4
Alex-ID
agm007654962
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.41
ų
Cell a
4.6525
Å
Cell b
7.5463
Å
Cell c
10.4319
Å
α angle
110.90
°
β angle
102.61
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHSeO4
K
3.00 · 14.3%
H
3.00 · 14.3%
Se
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.5255
eV/atom
Corrected total energy
-115.0307
eV
Raw total energy
-106.6032
eV

Electronic Structure

Indirect band gap
3.5994
eV
Direct band gap
3.5994
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

ABCD4_178_spg1

Decomposition

KHSeO4

Computed at

2024-11-01 22:28:51.136691

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: agm007654962).

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 agm007654962
data_agm007654962
_cell_length_a     4.65247
_cell_length_b     7.54631
_cell_length_c     10.43195
_cell_angle_alpha  110.90346
_cell_angle_beta   102.61311
_cell_angle_gamma  90.44729
_cell_volume       332.41264
_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 0.99874 0.50375 0.99929 1.00000
  K2 K 0.74372 0.08236 0.32828 1.00000
  K3 K 0.25599 0.75369 0.67269 1.00000
  H1 H 0.44892 0.11544 0.99335 1.00000
  H2 H 0.17954 0.45465 0.31541 1.00000
  H3 H 0.81892 0.13875 0.68369 1.00000
  Se1 Se 0.99347 0.98823 0.00292 1.00000
  Se2 Se 0.64407 0.59816 0.33927 1.00000
  Se3 Se 0.35694 0.25870 0.66052 1.00000
  O1 O 0.76855 0.15322 0.06584 1.00000
  O2 O 0.22826 0.10083 0.93709 1.00000
  O3 O 0.19238 0.92961 0.13096 1.00000
  O4 O 0.82182 0.80227 0.86469 1.00000
  O5 O 0.92223 0.48252 0.39391 1.00000
  O6 O 0.07621 0.08828 0.60645 1.00000
  O7 O 0.56210 0.76833 0.47340 1.00000
  O8 O 0.43943 0.29549 0.52584 1.00000
  O9 O 0.33555 0.42542 0.25544 1.00000
  O10 O 0.66295 0.16927 0.74386 1.00000
  O11 O 0.70104 0.66725 0.21273 1.00000
  O12 O 0.30404 0.45336 0.78714 1.00000
Get direct link