Navigation

HEAS Data Platform · Materials Science Database

KHSO4

Alexandria ALEX

Alex-ID: agm005291547 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
KHSO4
Alex-ID
agm005291547
Elements
4
Sites
112
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,645.09
ų
Cell a
8.4905
Å
Cell b
10.0074
Å
Cell c
19.3615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHSO4
K
16.00 · 14.3%
H
16.00 · 14.3%
S
16.00 · 14.3%
O
64.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0777
eV/atom
Corrected total energy
-685.5347
eV
Raw total energy
-629.9728
eV

Electronic Structure

Indirect band gap
5.4498
eV
Direct band gap
5.4498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABCD4_134_spg61

Decomposition

KHSO4

Computed at

2023-04-30 04:23:04.592331

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: agm005291547).

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 agm005291547
data_agm005291547
_cell_length_a     8.49045
_cell_length_b     10.00738
_cell_length_c     19.36145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1645.08750
_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 0.12478 0.31827 0.38110 1.00000
  K2 K 0.62478 0.18173 0.61890 1.00000
  K3 K 0.87522 0.81827 0.11890 1.00000
  K4 K 0.37522 0.68173 0.88110 1.00000
  K5 K 0.87522 0.68173 0.61890 1.00000
  K6 K 0.37522 0.81827 0.38110 1.00000
  K7 K 0.12478 0.18173 0.88110 1.00000
  K8 K 0.62478 0.31827 0.11890 1.00000
  K9 K 0.61729 0.18004 0.37530 1.00000
  K10 K 0.11729 0.31996 0.62470 1.00000
  K11 K 0.38271 0.68004 0.12470 1.00000
  K12 K 0.88271 0.81996 0.87530 1.00000
  K13 K 0.38271 0.81996 0.62470 1.00000
  K14 K 0.88271 0.68004 0.37530 1.00000
  K15 K 0.61729 0.31996 0.87530 1.00000
  K16 K 0.11729 0.18004 0.12470 1.00000
  H1 H 0.77001 0.06270 0.22484 1.00000
  H2 H 0.27001 0.43730 0.77516 1.00000
  H3 H 0.22999 0.56270 0.27516 1.00000
  H4 H 0.72999 0.93730 0.72484 1.00000
  H5 H 0.22999 0.93730 0.77516 1.00000
  H6 H 0.72999 0.56270 0.22484 1.00000
  H7 H 0.77001 0.43730 0.72484 1.00000
  H8 H 0.27001 0.06270 0.27516 1.00000
  H9 H 0.91171 0.09839 0.49926 1.00000
  H10 H 0.41171 0.40161 0.50074 1.00000
  H11 H 0.08829 0.59839 0.00074 1.00000
  H12 H 0.58829 0.90161 0.99926 1.00000
  H13 H 0.08829 0.90161 0.50074 1.00000
  H14 H 0.58829 0.59839 0.49926 1.00000
  H15 H 0.91171 0.40161 0.99926 1.00000
  H16 H 0.41171 0.09839 0.00074 1.00000
  S1 S 0.51697 0.01976 0.20657 1.00000
  S2 S 0.01697 0.48024 0.79343 1.00000
  S3 S 0.48303 0.51976 0.29343 1.00000
  S4 S 0.98303 0.98024 0.70657 1.00000
  S5 S 0.48303 0.98024 0.79343 1.00000
  S6 S 0.98303 0.51976 0.20657 1.00000
  S7 S 0.51697 0.48024 0.70657 1.00000
  S8 S 0.01697 0.01976 0.29343 1.00000
  S9 S 0.75593 0.92345 0.49707 1.00000
  S10 S 0.25593 0.57655 0.50293 1.00000
  S11 S 0.24407 0.42345 0.00293 1.00000
  S12 S 0.74407 0.07655 0.99707 1.00000
  S13 S 0.24407 0.07655 0.50293 1.00000
  S14 S 0.74407 0.42345 0.49707 1.00000
  S15 S 0.75593 0.57655 0.99707 1.00000
  S16 S 0.25593 0.92345 0.00293 1.00000
  O1 O 0.57744 0.89389 0.17920 1.00000
  O2 O 0.07744 0.60611 0.82080 1.00000
  O3 O 0.42256 0.39389 0.32080 1.00000
  O4 O 0.92256 0.10611 0.67920 1.00000
  O5 O 0.42256 0.10611 0.82080 1.00000
  O6 O 0.92256 0.39389 0.17920 1.00000
  O7 O 0.57744 0.60611 0.67920 1.00000
  O8 O 0.07744 0.89389 0.32080 1.00000
  O9 O 0.42231 0.09923 0.15902 1.00000
  O10 O 0.92231 0.40077 0.84098 1.00000
  O11 O 0.57769 0.59923 0.34098 1.00000
  O12 O 0.07769 0.90077 0.65902 1.00000
  O13 O 0.57769 0.90077 0.84098 1.00000
  O14 O 0.07769 0.59923 0.15902 1.00000
  O15 O 0.42231 0.40077 0.65902 1.00000
  O16 O 0.92231 0.09923 0.34098 1.00000
  O17 O 0.43511 0.00138 0.27426 1.00000
  O18 O 0.93511 0.49862 0.72574 1.00000
  O19 O 0.56489 0.50138 0.22574 1.00000
  O20 O 0.06489 0.99862 0.77426 1.00000
  O21 O 0.56489 0.99862 0.72574 1.00000
  O22 O 0.06489 0.50138 0.27426 1.00000
  O23 O 0.43511 0.49862 0.77426 1.00000
  O24 O 0.93511 0.00138 0.22574 1.00000
  O25 O 0.66391 0.11331 0.22397 1.00000
  O26 O 0.16391 0.38669 0.77603 1.00000
  O27 O 0.33609 0.61331 0.27603 1.00000
  O28 O 0.83609 0.88669 0.72397 1.00000
  O29 O 0.33609 0.88669 0.77603 1.00000
  O30 O 0.83609 0.61331 0.22397 1.00000
  O31 O 0.66391 0.38669 0.72397 1.00000
  O32 O 0.16391 0.11331 0.27603 1.00000
  O33 O 0.66599 0.90172 0.43369 1.00000
  O34 O 0.16599 0.59828 0.56631 1.00000
  O35 O 0.33401 0.40172 0.06631 1.00000
  O36 O 0.83401 0.09828 0.93369 1.00000
  O37 O 0.33401 0.09828 0.56631 1.00000
  O38 O 0.83401 0.40172 0.43369 1.00000
  O39 O 0.66599 0.59828 0.93369 1.00000
  O40 O 0.16599 0.90172 0.06631 1.00000
  O41 O 0.66775 0.89653 0.56046 1.00000
  O42 O 0.16775 0.60347 0.43954 1.00000
  O43 O 0.33225 0.39653 0.93954 1.00000
  O44 O 0.83225 0.10347 0.06046 1.00000
  O45 O 0.33225 0.10347 0.43954 1.00000
  O46 O 0.83225 0.39653 0.56046 1.00000
  O47 O 0.66775 0.60347 0.06046 1.00000
  O48 O 0.16775 0.89653 0.93954 1.00000
  O49 O 0.90995 0.85364 0.49580 1.00000
  O50 O 0.40995 0.64636 0.50420 1.00000
  O51 O 0.09005 0.35364 0.00420 1.00000
  O52 O 0.59005 0.14636 0.99580 1.00000
  O53 O 0.09005 0.14636 0.50420 1.00000
  O54 O 0.59005 0.35364 0.49580 1.00000
  O55 O 0.90995 0.64636 0.99580 1.00000
  O56 O 0.40995 0.85364 0.00420 1.00000
  O57 O 0.79377 0.08016 0.49900 1.00000
  O58 O 0.29377 0.41984 0.50100 1.00000
  O59 O 0.20623 0.58016 0.00100 1.00000
  O60 O 0.70623 0.91984 0.99900 1.00000
  O61 O 0.20623 0.91984 0.50100 1.00000
  O62 O 0.70623 0.58016 0.49900 1.00000
  O63 O 0.79377 0.41984 0.99900 1.00000
  O64 O 0.29377 0.08016 0.00100 1.00000
Get direct link