KP2(HO2)3
Alexandria ALEXAlex-ID: agm005229555 · Space group: P2_1/c (#14)
Basic Information
Formula
KP2(HO2)3
Alex-ID
agm005229555
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
638.42
ų
Cell a
7.1961
Å
Cell b
7.9235
Å
Cell c
11.2047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KP2(HO2)3
K
4.00 · 8.3%
P
8.00 · 16.7%
H
12.00 · 25.0%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0372
eV/atom
Formation energy
-2.0893
eV/atom
Corrected total energy
-305.8494
eV
Raw total energy
-288.9944
eV
Electronic Structure
Indirect band gap
5.7695
eV
Direct band gap
5.8389
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_724_spg14
Decomposition
KP2H5O8 KPO3 P
Computed at
2024-10-05 00:56:02
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: agm005229555).
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 agm005229555
data_agm005229555
_cell_length_a 7.19610
_cell_length_b 7.92350
_cell_length_c 11.20471
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 92.16027
_cell_volume 638.41988
_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 0.56573 0.00579 0.74753 1.00000
K2 K 0.06573 0.50579 0.75247 1.00000
K3 K 0.43427 0.99421 0.25247 1.00000
K4 K 0.93427 0.49421 0.24753 1.00000
P1 P 0.06945 0.04112 0.58341 1.00000
P2 P 0.56945 0.54112 0.91659 1.00000
P3 P 0.93055 0.95888 0.41659 1.00000
P4 P 0.43055 0.45888 0.08341 1.00000
P5 P 0.12759 0.94022 0.96787 1.00000
P6 P 0.62759 0.44022 0.53213 1.00000
P7 P 0.87241 0.05978 0.03213 1.00000
P8 P 0.37241 0.55978 0.46787 1.00000
H1 H 0.00831 0.90489 0.76387 1.00000
H2 H 0.50831 0.40489 0.73613 1.00000
H3 H 0.99169 0.09511 0.23613 1.00000
H4 H 0.49169 0.59511 0.26387 1.00000
H5 H 0.27291 0.82742 0.57594 1.00000
H6 H 0.77291 0.32742 0.92406 1.00000
H7 H 0.72709 0.17258 0.42406 1.00000
H8 H 0.22709 0.67258 0.07594 1.00000
H9 H 0.32232 0.16522 0.99122 1.00000
H10 H 0.82232 0.66522 0.50878 1.00000
H11 H 0.67768 0.83478 0.00878 1.00000
H12 H 0.17768 0.33478 0.49122 1.00000
O1 O 0.08757 0.23160 0.59017 1.00000
O2 O 0.58757 0.73160 0.90983 1.00000
O3 O 0.91243 0.76840 0.40983 1.00000
O4 O 0.41243 0.26840 0.09017 1.00000
O5 O 0.94316 0.95807 0.68184 1.00000
O6 O 0.44316 0.45807 0.81816 1.00000
O7 O 0.05684 0.04193 0.31816 1.00000
O8 O 0.55684 0.54193 0.18184 1.00000
O9 O 0.26723 0.96263 0.58374 1.00000
O10 O 0.76723 0.46263 0.91626 1.00000
O11 O 0.73277 0.03737 0.41626 1.00000
O12 O 0.23277 0.53737 0.08374 1.00000
O13 O 0.20907 0.84653 0.07332 1.00000
O14 O 0.70907 0.34653 0.42668 1.00000
O15 O 0.79093 0.15347 0.92668 1.00000
O16 O 0.29093 0.65347 0.57332 1.00000
O17 O 0.07785 0.83170 0.85843 1.00000
O18 O 0.57785 0.33170 0.64157 1.00000
O19 O 0.92215 0.16830 0.14157 1.00000
O20 O 0.42215 0.66830 0.35843 1.00000
O21 O 0.26322 0.09015 0.92399 1.00000
O22 O 0.76322 0.59015 0.57601 1.00000
O23 O 0.73678 0.90985 0.07601 1.00000
O24 O 0.23678 0.40985 0.42399 1.00000
