KH9O5
Alexandria ALEXAlex-ID: agm006548263 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
KH9O5
Alex-ID
agm006548263
Elements
3
Sites
60
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
586.80
ų
Cell a
6.0003
Å
Cell b
7.7863
Å
Cell c
12.5598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KH9O5
K
4.00 · 6.7%
H
36.00 · 60.0%
O
20.00 · 33.3%
Energy & Stability
Energy above hull
0.0092
eV/atom
Formation energy
-1.4385
eV/atom
Corrected total energy
-306.5160
eV
Raw total energy
-292.4702
eV
Electronic Structure
Indirect band gap
4.6017
eV
Direct band gap
4.6089
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4622
μB
Additional Information
Prototype ID
AB5C9_1_spg19
Decomposition
H2O KH3O2
Computed at
2024-11-01 23:26:54.213330
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: agm006548263).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006548263
data_agm006548263
_cell_length_a 6.00035
_cell_length_b 7.78632
_cell_length_c 12.55983
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 586.80313
_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 0.47785 0.65068 0.25707 1.00000
K2 K 0.52215 0.15068 0.24293 1.00000
K3 K 0.97785 0.84932 0.74293 1.00000
K4 K 0.02215 0.34932 0.75707 1.00000
H1 H 0.88741 0.67049 0.42319 1.00000
H2 H 0.11259 0.17049 0.07681 1.00000
H3 H 0.38741 0.82951 0.57681 1.00000
H4 H 0.61259 0.32951 0.92319 1.00000
H5 H 0.40294 0.39455 0.45409 1.00000
H6 H 0.59706 0.89455 0.04591 1.00000
H7 H 0.90294 0.10545 0.54591 1.00000
H8 H 0.09706 0.60545 0.95409 1.00000
H9 H 0.16266 0.45162 0.41018 1.00000
H10 H 0.83734 0.95162 0.08982 1.00000
H11 H 0.66266 0.04838 0.58982 1.00000
H12 H 0.33734 0.54838 0.91018 1.00000
H13 H 0.87365 0.45916 0.32487 1.00000
H14 H 0.12635 0.95916 0.17513 1.00000
H15 H 0.37365 0.04084 0.67513 1.00000
H16 H 0.62635 0.54084 0.82487 1.00000
H17 H 0.87502 0.45975 0.19563 1.00000
H18 H 0.12498 0.95975 0.30437 1.00000
H19 H 0.37502 0.04025 0.80437 1.00000
H20 H 0.62498 0.54025 0.69563 1.00000
H21 H 0.40683 0.41179 0.04680 1.00000
H22 H 0.59317 0.91179 0.45320 1.00000
H23 H 0.90683 0.08821 0.95320 1.00000
H24 H 0.09317 0.58821 0.54680 1.00000
H25 H 0.16609 0.45403 0.09405 1.00000
H26 H 0.83391 0.95403 0.40595 1.00000
H27 H 0.66609 0.04597 0.90595 1.00000
H28 H 0.33391 0.54597 0.59405 1.00000
H29 H 0.84236 0.67984 0.07610 1.00000
H30 H 0.15764 0.17984 0.42390 1.00000
H31 H 0.34236 0.82016 0.92390 1.00000
H32 H 0.65764 0.32016 0.57610 1.00000
H33 H 0.76662 0.51037 0.01170 1.00000
H34 H 0.23338 0.01037 0.48830 1.00000
H35 H 0.26662 0.98963 0.98830 1.00000
H36 H 0.73338 0.48963 0.51170 1.00000
O1 O 0.92880 0.55359 0.44443 1.00000
O2 O 0.07120 0.05359 0.05557 1.00000
O3 O 0.42880 0.94641 0.55557 1.00000
O4 O 0.57120 0.44641 0.94443 1.00000
O5 O 0.29625 0.37665 0.39424 1.00000
O6 O 0.70375 0.87665 0.10576 1.00000
O7 O 0.79625 0.12335 0.60576 1.00000
O8 O 0.20375 0.62335 0.89424 1.00000
O9 O 0.81240 0.40291 0.25892 1.00000
O10 O 0.18760 0.90291 0.24108 1.00000
O11 O 0.31240 0.09709 0.74108 1.00000
O12 O 0.68760 0.59709 0.75892 1.00000
O13 O 0.30644 0.39441 0.11128 1.00000
O14 O 0.69356 0.89441 0.38872 1.00000
O15 O 0.80644 0.10559 0.88872 1.00000
O16 O 0.19356 0.60559 0.61128 1.00000
O17 O 0.89790 0.56312 0.05648 1.00000
O18 O 0.10210 0.06312 0.44352 1.00000
O19 O 0.39790 0.93688 0.94352 1.00000
O20 O 0.60210 0.43688 0.55648 1.00000
