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K8SO4

Alexandria ALEX

Alex-ID: agm097961118 · Space group: P1 (#1)

Basic Information

Formula
K8SO4
Alex-ID
agm097961118
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
330.55
ų
Cell a
4.5989
Å
Cell b
8.5097
Å
Cell c
9.4148
Å
α angle
115.75
°
β angle
90.33
°
γ angle
94.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8SO4
K
8.00 · 61.5%
S
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-1.2597
eV/atom
Corrected total energy
-49.1538
eV
Raw total energy
-45.6812
eV

Electronic Structure

Indirect band gap
1.2119
eV
Direct band gap
1.2119
eV
DOS at Fermi level
-0.0057
Total magnetisation
0.2605
μB

Additional Information

Prototype ID

AB4C8_1545_spg38

Decomposition

K2S K2SO4 K2O

Computed at

2025-06-17 21:26:05

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: agm097961118).

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 agm097961118
data_agm097961118
_cell_length_a     4.59894
_cell_length_b     8.50971
_cell_length_c     9.41481
_cell_angle_alpha  115.75074
_cell_angle_beta   90.32836
_cell_angle_gamma  94.43401
_cell_volume       330.55387
_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 0.79626 0.83383 0.21642 1.00000
  K2 K 0.70806 0.42182 0.00810 1.00000
  K3 K 0.75595 0.25168 0.53878 1.00000
  K4 K 0.72772 0.67092 0.61883 1.00000
  K5 K 0.21382 0.33767 0.25900 1.00000
  K6 K 0.27553 0.78185 0.43308 1.00000
  K7 K 0.25170 0.69085 0.89819 1.00000
  K8 K 0.10170 0.05571 0.80660 1.00000
  S1 S 0.64339 0.06509 0.05382 1.00000
  O1 O 0.78390 0.87246 0.93945 1.00000
  O2 O 0.23390 0.57267 0.12155 1.00000
  O3 O 0.20544 0.49630 0.56857 1.00000
  O4 O 0.80263 0.94914 0.53762 1.00000
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