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KHSO4

Alexandria ALEX

Alex-ID: agm007654958 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KHSO4
Alex-ID
agm007654958
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
302.04
ų
Cell a
4.4826
Å
Cell b
7.3073
Å
Cell c
10.1575
Å
α angle
111.03
°
β angle
102.70
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHSO4
K
3.00 · 14.3%
H
3.00 · 14.3%
S
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.0734
eV/atom
Corrected total energy
-128.4476
eV
Raw total energy
-118.0297
eV

Electronic Structure

Indirect band gap
5.5381
eV
Direct band gap
5.5381
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0266
μB

Additional Information

Prototype ID

ABCD4_178_spg1

Decomposition

KHSO4

Computed at

2024-12-28 01:12:32

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: agm007654958).

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 agm007654958
data_agm007654958
_cell_length_a     4.48256
_cell_length_b     7.30729
_cell_length_c     10.15755
_cell_angle_alpha  111.03251
_cell_angle_beta   102.69666
_cell_angle_gamma  89.53414
_cell_volume       302.03822
_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 0.99841 0.49781 0.00122 1.00000
  K2 K 0.41115 0.91520 0.67031 1.00000
  K3 K 0.58945 0.24546 0.32890 1.00000
  H1 H 0.44933 0.89668 0.00519 1.00000
  H2 H 0.87282 0.53437 0.68182 1.00000
  H3 H 0.12781 0.85358 0.31945 1.00000
  S1 S 0.99020 0.01447 0.99689 1.00000
  S2 S 0.31170 0.40184 0.66252 1.00000
  S3 S 0.69069 0.74005 0.33804 1.00000
  O1 O 0.72504 0.86440 0.94096 1.00000
  O2 O 0.26997 0.90881 0.05670 1.00000
  O3 O 0.06300 0.06672 0.88053 1.00000
  O4 O 0.95378 0.18440 0.12235 1.00000
  O5 O 0.52103 0.50633 0.61267 1.00000
  O6 O 0.47807 0.89429 0.38764 1.00000
  O7 O 0.11372 0.24584 0.54119 1.00000
  O8 O 0.88979 0.70405 0.45948 1.00000
  O9 O 0.09937 0.56425 0.73659 1.00000
  O10 O 0.90084 0.82932 0.26467 1.00000
  O11 O 0.47804 0.33971 0.77863 1.00000
  O12 O 0.52790 0.56284 0.22147 1.00000
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