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K8HO4

Alexandria ALEX

Alex-ID: agm097741589 · Space group: P1 (#1)

Basic Information

Formula
K8HO4
Alex-ID
agm097741589
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.27
ų
Cell a
6.9419
Å
Cell b
8.3049
Å
Cell c
8.6073
Å
α angle
58.06
°
β angle
66.02
°
γ angle
67.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8HO4
K
8.00 · 61.5%
H
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-1.1880
eV/atom
Corrected total energy
-47.3338
eV
Raw total energy
-44.5247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2499
eV
DOS at Fermi level
2.4404
Total magnetisation
0.5698
μB

Additional Information

Prototype ID

AB4C8_2128_spg1

Decomposition

K4O KHO K2O

Computed at

2025-06-21 22:31:55

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: agm097741589).

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 agm097741589
data_agm097741589
_cell_length_a     6.94192
_cell_length_b     8.30493
_cell_length_c     8.60730
_cell_angle_alpha  58.06351
_cell_angle_beta   66.01679
_cell_angle_gamma  67.85340
_cell_volume       376.27241
_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 0.24752 0.12845 0.57872 1.00000
  K2 K 0.13851 0.19963 0.14185 1.00000
  K3 K 0.18349 0.62938 0.64134 1.00000
  K4 K 0.36271 0.60230 0.15343 1.00000
  K5 K 0.81966 0.35625 0.85125 1.00000
  K6 K 0.80103 0.38056 0.40991 1.00000
  K7 K 0.84261 0.86133 0.88924 1.00000
  K8 K 0.86517 0.85546 0.36588 1.00000
  H1 H 0.24404 0.00822 0.93645 1.00000
  O1 O 0.09902 0.98265 0.98568 1.00000
  O2 O 0.01398 0.99963 0.50831 1.00000
  O3 O 0.81599 0.50435 0.05021 1.00000
  O4 O 0.06626 0.49178 0.48771 1.00000
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