K3B5PH2O13
Alexandria ALEXAlex-ID: agm005254473 · Space group: P2/c (#13)
Basic Information
Formula
K3B5PH2O13
Alex-ID
agm005254473
Elements
5
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
626.88
ų
Cell a
7.6608
Å
Cell b
6.9338
Å
Cell c
11.8245
Å
α angle
93.56
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3B5PH2O13
K
6.00 · 12.5%
B
10.00 · 20.8%
P
2.00 · 4.2%
H
4.00 · 8.3%
O
26.00 · 54.2%
Energy & Stability
Energy above hull
0.0216
eV/atom
Formation energy
-2.5477
eV/atom
Corrected total energy
-348.3709
eV
Raw total energy
-330.1113
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0584
eV
DOS at Fermi level
9.0166
Total magnetisation
0.8094
μB
Additional Information
Prototype ID
AB2C3D5E13_1_spg13
Decomposition
K5B19O31 KP(HO2)2 K2PHO4 KO12 K4B10H4O19
Computed at
2024-10-04 22:00:29
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: agm005254473).
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 agm005254473
data_agm005254473
_cell_length_a 7.66079
_cell_length_b 6.93376
_cell_length_c 11.82450
_cell_angle_alpha 93.56061
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 626.88259
_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 0.24177 0.63562 0.05813 1.00000
K2 K 0.24177 0.36438 0.44187 1.00000
K3 K 0.75823 0.36438 0.94187 1.00000
K4 K 0.75823 0.63562 0.55813 1.00000
K5 K 0.56450 0.00000 0.25000 1.00000
K6 K 0.43550 0.00000 0.75000 1.00000
B1 B 0.15811 0.86764 0.43552 1.00000
B2 B 0.15811 0.13236 0.06448 1.00000
B3 B 0.84189 0.13236 0.56448 1.00000
B4 B 0.84189 0.86764 0.93552 1.00000
B5 B 0.03556 0.67268 0.80366 1.00000
B6 B 0.03556 0.32732 0.69634 1.00000
B7 B 0.96444 0.32732 0.19634 1.00000
B8 B 0.96444 0.67268 0.30366 1.00000
B9 B 0.10348 0.00000 0.25000 1.00000
B10 B 0.89652 0.00000 0.75000 1.00000
P1 P 0.64664 0.50000 0.25000 1.00000
P2 P 0.35336 0.50000 0.75000 1.00000
H1 H 0.84756 0.85390 0.10326 1.00000
H2 H 0.84756 0.14610 0.39674 1.00000
H3 H 0.15244 0.14610 0.89674 1.00000
H4 H 0.15244 0.85390 0.60326 1.00000
O1 O 0.04678 0.50000 0.25000 1.00000
O2 O 0.95322 0.50000 0.75000 1.00000
O3 O 0.04233 0.71730 0.41623 1.00000
O4 O 0.04233 0.28270 0.08377 1.00000
O5 O 0.95767 0.28270 0.58377 1.00000
O6 O 0.95767 0.71730 0.91623 1.00000
O7 O 0.98652 0.83027 0.22710 1.00000
O8 O 0.98652 0.16973 0.27290 1.00000
O9 O 0.01348 0.16973 0.77290 1.00000
O10 O 0.01348 0.83027 0.72710 1.00000
O11 O 0.21527 0.97814 0.34985 1.00000
O12 O 0.21527 0.02186 0.15015 1.00000
O13 O 0.78473 0.02186 0.65015 1.00000
O14 O 0.78473 0.97814 0.84985 1.00000
O15 O 0.77853 0.91268 0.04323 1.00000
O16 O 0.77853 0.08732 0.45677 1.00000
O17 O 0.22147 0.08732 0.95677 1.00000
O18 O 0.22147 0.91268 0.54323 1.00000
O19 O 0.22777 0.64115 0.82320 1.00000
O20 O 0.22777 0.35885 0.67680 1.00000
O21 O 0.77223 0.35885 0.17680 1.00000
O22 O 0.77223 0.64115 0.32320 1.00000
O23 O 0.53785 0.61326 0.16976 1.00000
O24 O 0.53785 0.38674 0.33024 1.00000
O25 O 0.46215 0.38674 0.83024 1.00000
O26 O 0.46215 0.61326 0.66976 1.00000
