K2B10H13O2
Alexandria ALEXAlex-ID: agm005284387 · Space group: P-1 (#2)
Basic Information
Formula
K2B10H13O2
Alex-ID
agm005284387
Elements
4
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
569.21
ų
Cell a
7.1789
Å
Cell b
7.7858
Å
Cell c
10.5483
Å
α angle
102.61
°
β angle
90.46
°
γ angle
98.07
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2B10H13O2
K
4.00 · 7.4%
B
20.00 · 37.0%
H
26.00 · 48.1%
O
4.00 · 7.4%
Energy & Stability
Energy above hull
0.1295
eV/atom
Formation energy
-0.5823
eV/atom
Corrected total energy
-273.4693
eV
Raw total energy
-270.6602
eV
Electronic Structure
Indirect band gap
4.0830
eV
Direct band gap
4.0899
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C10D13_2_spg2
Decomposition
KB5O8 BH9 K(BH)6 KBH4
Computed at
2023-06-10 06:33:07.309322
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: agm005284387).
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 agm005284387
data_agm005284387
_cell_length_a 7.17886
_cell_length_b 7.78583
_cell_length_c 10.54833
_cell_angle_alpha 102.60769
_cell_angle_beta 90.45618
_cell_angle_gamma 98.07493
_cell_volume 569.20531
_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 0.70723 0.75759 0.92897 1.00000
K2 K 0.29277 0.24241 0.07103 1.00000
K3 K 0.72351 0.08126 0.35849 1.00000
K4 K 0.27649 0.91874 0.64151 1.00000
B1 B 0.27530 0.94940 0.33961 1.00000
B2 B 0.72470 0.05060 0.66039 1.00000
B3 B 0.10392 0.94801 0.22678 1.00000
B4 B 0.89608 0.05199 0.77322 1.00000
B5 B 0.08215 0.79320 0.33493 1.00000
B6 B 0.91785 0.20680 0.66507 1.00000
B7 B 0.31430 0.73407 0.29043 1.00000
B8 B 0.68570 0.26593 0.70957 1.00000
B9 B 0.33562 0.88872 0.18198 1.00000
B10 B 0.66438 0.11128 0.81802 1.00000
B11 B 0.95451 0.73549 0.17931 1.00000
B12 B 0.04549 0.26451 0.82069 1.00000
B13 B 0.10323 0.58496 0.22331 1.00000
B14 B 0.89677 0.41504 0.77669 1.00000
B15 B 0.28090 0.65439 0.11594 1.00000
B16 B 0.71910 0.34561 0.88406 1.00000
B17 B 0.13261 0.80415 0.07176 1.00000
B18 B 0.86739 0.19585 0.92824 1.00000
B19 B 0.04921 0.58258 0.06266 1.00000
B20 B 0.95079 0.41742 0.93734 1.00000
H1 H 0.34459 0.06923 0.42639 1.00000
H2 H 0.65541 0.93077 0.57361 1.00000
H3 H 0.03817 0.08272 0.22807 1.00000
H4 H 0.96183 0.91728 0.77193 1.00000
H5 H 0.99294 0.79248 0.43184 1.00000
H6 H 0.00706 0.20752 0.56816 1.00000
H7 H 0.43141 0.67792 0.34661 1.00000
H8 H 0.56859 0.32208 0.65339 1.00000
H9 H 0.47070 0.96885 0.14217 1.00000
H10 H 0.52930 0.03115 0.85783 1.00000
H11 H 0.78594 0.73394 0.18021 1.00000
H12 H 0.21406 0.26606 0.81979 1.00000
H13 H 0.06731 0.44840 0.26075 1.00000
H14 H 0.93269 0.55160 0.73925 1.00000
H15 H 0.40333 0.58166 0.05960 1.00000
H16 H 0.59667 0.41834 0.94040 1.00000
H17 H 0.87758 0.13625 0.02408 1.00000
H18 H 0.12242 0.86375 0.97592 1.00000
H19 H 0.72958 0.36347 0.14939 1.00000
H20 H 0.27042 0.63653 0.85061 1.00000
H21 H 0.66366 0.41037 0.29157 1.00000
H22 H 0.33634 0.58963 0.70843 1.00000
H23 H 0.13113 0.42669 0.54277 1.00000
H24 H 0.86887 0.57331 0.45723 1.00000
H25 H 0.25815 0.52072 0.45009 1.00000
H26 H 0.74186 0.47928 0.54991 1.00000
O1 O 0.36637 0.67354 0.79277 1.00000
O2 O 0.63363 0.32646 0.20723 1.00000
O3 O 0.77272 0.47141 0.45889 1.00000
O4 O 0.22728 0.52859 0.54111 1.00000
