KAlBP2HO9
Alexandria ALEXAlex-ID: agm006348564 · Space group: P2_1/c (#14)
Basic Information
Formula
KAlBP2HO9
Alex-ID
agm006348564
Elements
6
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
723.98
ų
Cell a
9.3827
Å
Cell b
8.4024
Å
Cell c
9.4528
Å
α angle
90.00
°
β angle
103.72
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAlBP2HO9
K
4.00 · 6.7%
Al
4.00 · 6.7%
B
4.00 · 6.7%
P
8.00 · 13.3%
H
4.00 · 6.7%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7761
eV/atom
Corrected total energy
-447.4007
eV
Raw total energy
-422.1183
eV
Electronic Structure
Indirect band gap
5.2551
eV
Direct band gap
5.2592
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE2F9_2_spg14
Decomposition
KP(HO2)2 KB6P(H2O7)2 AlPO4 KAlP2O7
Computed at
2024-12-31 08:18:06
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: agm006348564).
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 agm006348564
data_agm006348564
_cell_length_a 9.38268
_cell_length_b 8.40237
_cell_length_c 9.45279
_cell_angle_alpha 90.00000
_cell_angle_beta 103.71593
_cell_angle_gamma 90.00000
_cell_volume 723.97565
_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 0.30825 0.39993 0.92768 1.00000
K2 K 0.69175 0.89993 0.57232 1.00000
K3 K 0.69175 0.60007 0.07232 1.00000
K4 K 0.30825 0.10007 0.42768 1.00000
Al1 Al 0.30036 0.84360 0.06349 1.00000
Al2 Al 0.69964 0.34360 0.43651 1.00000
Al3 Al 0.69964 0.15640 0.93651 1.00000
Al4 Al 0.30036 0.65640 0.56349 1.00000
B1 B 0.16676 0.05648 0.80021 1.00000
B2 B 0.83324 0.55648 0.69979 1.00000
B3 B 0.83324 0.94352 0.19979 1.00000
B4 B 0.16676 0.44352 0.30021 1.00000
P1 P 0.42911 0.94046 0.78956 1.00000
P2 P 0.57089 0.44046 0.71044 1.00000
P3 P 0.57089 0.05954 0.21044 1.00000
P4 P 0.42911 0.55954 0.28956 1.00000
P5 P 0.91442 0.23955 0.72810 1.00000
P6 P 0.08558 0.73955 0.77190 1.00000
P7 P 0.08558 0.76045 0.27190 1.00000
P8 P 0.91442 0.26045 0.22810 1.00000
H1 H 0.11517 0.06400 0.00259 1.00000
H2 H 0.88483 0.56400 0.49741 1.00000
H3 H 0.88483 0.93600 0.99741 1.00000
H4 H 0.11517 0.43600 0.50259 1.00000
O1 O 0.30845 0.07860 0.76249 1.00000
O2 O 0.69155 0.57860 0.73751 1.00000
O3 O 0.69155 0.92140 0.23751 1.00000
O4 O 0.30845 0.42140 0.26249 1.00000
O5 O 0.08439 0.91867 0.72572 1.00000
O6 O 0.91561 0.41867 0.77428 1.00000
O7 O 0.91561 0.08133 0.27428 1.00000
O8 O 0.08439 0.58133 0.22572 1.00000
O9 O 0.39792 0.83870 0.65002 1.00000
O10 O 0.60208 0.33870 0.84998 1.00000
O11 O 0.60208 0.16130 0.34998 1.00000
O12 O 0.39792 0.66130 0.15002 1.00000
O13 O 0.08339 0.20326 0.75648 1.00000
O14 O 0.91661 0.70326 0.74352 1.00000
O15 O 0.91661 0.79674 0.24352 1.00000
O16 O 0.08339 0.29674 0.25648 1.00000
O17 O 0.84139 0.21603 0.56752 1.00000
O18 O 0.15861 0.71603 0.93248 1.00000
O19 O 0.15861 0.78397 0.43248 1.00000
O20 O 0.84139 0.28397 0.06752 1.00000
O21 O 0.84523 0.13418 0.82530 1.00000
O22 O 0.15477 0.63418 0.67470 1.00000
O23 O 0.15477 0.86582 0.17470 1.00000
O24 O 0.84523 0.36582 0.32530 1.00000
O25 O 0.57809 0.02024 0.80214 1.00000
O26 O 0.42191 0.52024 0.69786 1.00000
O27 O 0.42191 0.97976 0.19786 1.00000
O28 O 0.57809 0.47976 0.30214 1.00000
O29 O 0.41869 0.84676 0.92597 1.00000
O30 O 0.58131 0.34676 0.57403 1.00000
O31 O 0.58131 0.15324 0.07403 1.00000
O32 O 0.41869 0.65324 0.42597 1.00000
O33 O 0.19890 0.03891 0.96234 1.00000
O34 O 0.80110 0.53891 0.53766 1.00000
O35 O 0.80110 0.96109 0.03766 1.00000
O36 O 0.19890 0.46109 0.46234 1.00000
