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KHSeO4

Alexandria ALEX

Alex-ID: agm007654934 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
KHSeO4
Alex-ID
agm007654934
Elements
4
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
447.53
ų
Cell a
4.6444
Å
Cell b
7.6708
Å
Cell c
12.5616
Å
α angle
90.00
°
β angle
90.00
°
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
0.0051
eV/atom
Formation energy
-1.5251
eV/atom
Corrected total energy
-153.3632
eV
Raw total energy
-142.1266
eV

Electronic Structure

Indirect band gap
3.6346
eV
Direct band gap
3.6346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1347
μB

Additional Information

Prototype ID

ABCD4_177_spg19

Decomposition

KHSeO4

Computed at

2024-11-01 22:48:50.143214

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: agm007654934).

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 agm007654934
data_agm007654934
_cell_length_a     4.64443
_cell_length_b     7.67080
_cell_length_c     12.56157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.52510
_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 0.83560 0.95207 0.38973 1.00000
  K2 K 0.16440 0.45207 0.11027 1.00000
  K3 K 0.66440 0.04793 0.88973 1.00000
  K4 K 0.33560 0.54793 0.61027 1.00000
  H1 H 0.28258 0.32522 0.38168 1.00000
  H2 H 0.71742 0.82522 0.11832 1.00000
  H3 H 0.21742 0.67478 0.88168 1.00000
  H4 H 0.78258 0.17478 0.61832 1.00000
  Se1 Se 0.73387 0.45417 0.35993 1.00000
  Se2 Se 0.26613 0.95417 0.14007 1.00000
  Se3 Se 0.76613 0.54583 0.85993 1.00000
  Se4 Se 0.23387 0.04583 0.64007 1.00000
  O1 O 0.58421 0.54294 0.25435 1.00000
  O2 O 0.41579 0.04294 0.24565 1.00000
  O3 O 0.91579 0.45706 0.75435 1.00000
  O4 O 0.08421 0.95706 0.74565 1.00000
  O5 O 0.84325 0.59360 0.45201 1.00000
  O6 O 0.15675 0.09360 0.04799 1.00000
  O7 O 0.65675 0.40640 0.95201 1.00000
  O8 O 0.34325 0.90640 0.54799 1.00000
  O9 O 0.99084 0.31261 0.32418 1.00000
  O10 O 0.00916 0.81261 0.17582 1.00000
  O11 O 0.50916 0.68739 0.82418 1.00000
  O12 O 0.49084 0.18739 0.67582 1.00000
  O13 O 0.47048 0.32811 0.42649 1.00000
  O14 O 0.52952 0.82811 0.07351 1.00000
  O15 O 0.02952 0.67189 0.92649 1.00000
  O16 O 0.97048 0.17189 0.57351 1.00000
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