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K4SO5

Alexandria ALEX

Alex-ID: agm003658932 · Space group: I4 (#79)

Basic Information

Formula
K4SO5
Alex-ID
agm003658932
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
172.26
ų
Cell a
5.4749
Å
Cell b
6.2416
Å
Cell c
6.2416
Å
α angle
78.91
°
β angle
63.99
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SO5
K
4.00 · 40.0%
S
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
-1.7806
eV/atom
Corrected total energy
-51.1328
eV
Raw total energy
-46.9578
eV

Electronic Structure

Indirect band gap
1.3480
eV
Direct band gap
1.3671
eV
DOS at Fermi level
-0.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_255_spg79

Decomposition

K2SO4 K2O

Computed at

2022-04-07 17:36:04.117579

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: agm003658932).

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 agm003658932
data_agm003658932
_cell_length_a     5.47485
_cell_length_b     6.24162
_cell_length_c     6.24162
_cell_angle_alpha  78.91009
_cell_angle_beta   63.98693
_cell_angle_gamma  63.98693
_cell_volume       172.26278
_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 0.41609 0.39641 0.81928 1.00000
  K2 K 0.81251 0.81928 0.60359 1.00000
  K3 K 0.23537 0.18072 0.39641 1.00000
  K4 K 0.63179 0.60359 0.18072 1.00000
  S1 S 0.06389 0.00000 1.00000 1.00000
  O1 O 0.94201 0.25685 0.86103 1.00000
  O2 O 0.19885 0.86103 0.74315 1.00000
  O3 O 0.80303 0.13897 0.25685 1.00000
  O4 O 0.05988 0.74315 0.13897 1.00000
  O5 O 0.34688 1.00000 0.00000 1.00000
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