K4Ba2B14H16O33
Alexandria ALEXAlex-ID: agm005260184 · Space group: P-1 (#2)
Basic Information
Formula
K4Ba2B14H16O33
Alex-ID
agm005260184
Elements
5
Sites
138
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,474.68
ų
Cell a
9.2092
Å
Cell b
13.0746
Å
Cell c
13.4421
Å
α angle
105.94
°
β angle
94.61
°
γ angle
105.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Ba2B14H16O33
K
8.00 · 5.8%
Ba
4.00 · 2.9%
B
28.00 · 20.3%
H
32.00 · 23.2%
O
66.00 · 47.8%
Energy & Stability
Energy above hull
0.0002
eV/atom
Formation energy
-2.3763
eV/atom
Corrected total energy
-962.3130
eV
Raw total energy
-915.9619
eV
Electronic Structure
Indirect band gap
4.9805
eV
Direct band gap
4.9829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
A2B4C14D16E33_0_spg2
Decomposition
Ba3B6H2O13 K4B10H4O19 H2O
Computed at
2023-04-29 16:52:26.692645
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: agm005260184).
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 agm005260184
data_agm005260184
_cell_length_a 9.20920
_cell_length_b 13.07463
_cell_length_c 13.44215
_cell_angle_alpha 105.94480
_cell_angle_beta 94.60862
_cell_angle_gamma 105.97807
_cell_volume 1474.68323
_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 0.19506 0.58242 0.61130 1.00000
K2 K 0.80494 0.41758 0.38870 1.00000
K3 K 0.15494 0.62797 0.08577 1.00000
K4 K 0.84506 0.37203 0.91423 1.00000
K5 K 0.56147 0.16494 0.60243 1.00000
K6 K 0.43853 0.83506 0.39757 1.00000
K7 K 0.55809 0.16718 0.10332 1.00000
K8 K 0.44191 0.83282 0.89668 1.00000
Ba1 Ba 0.18193 0.13925 0.40530 1.00000
Ba2 Ba 0.81807 0.86075 0.59470 1.00000
Ba3 Ba 0.17122 0.12409 0.89685 1.00000
Ba4 Ba 0.82878 0.87591 0.10315 1.00000
B1 B 0.36125 0.37227 0.85363 1.00000
B2 B 0.63875 0.62773 0.14637 1.00000
B3 B 0.20278 0.49182 0.82802 1.00000
B4 B 0.79722 0.50818 0.17198 1.00000
B5 B 0.08299 0.28151 0.75049 1.00000
B6 B 0.91701 0.71849 0.24951 1.00000
B7 B 0.91947 0.13929 0.58568 1.00000
B8 B 0.08053 0.86071 0.41432 1.00000
B9 B 0.84405 0.12043 0.75828 1.00000
B10 B 0.15595 0.87957 0.24172 1.00000
B11 B 0.61743 0.12393 0.85228 1.00000
B12 B 0.38257 0.87607 0.14772 1.00000
B13 B 0.78423 0.01858 0.89334 1.00000
B14 B 0.21577 0.98142 0.10666 1.00000
B15 B 0.91725 0.14771 0.08798 1.00000
B16 B 0.08275 0.85229 0.91202 1.00000
B17 B 0.08667 0.28889 0.25325 1.00000
B18 B 0.91333 0.71111 0.74675 1.00000
B19 B 0.21664 0.49585 0.29962 1.00000
B20 B 0.78336 0.50415 0.70038 1.00000
B21 B 0.38441 0.37077 0.29264 1.00000
B22 B 0.61559 0.62923 0.70736 1.00000
B23 B 0.83899 0.13283 0.26235 1.00000
B24 B 0.16101 0.86717 0.73765 1.00000
B25 B 0.78349 0.02219 0.39112 1.00000
B26 B 0.21651 0.97781 0.60888 1.00000
B27 B 0.61953 0.13545 0.36183 1.00000
B28 B 0.38047 0.86455 0.63817 1.00000
H1 H 0.99086 0.68502 0.56559 1.00000
H2 H 0.00914 0.31498 0.43441 1.00000
H3 H 0.97589 0.67464 0.44510 1.00000
H4 H 0.02411 0.32536 0.55490 1.00000
H5 H 0.19808 0.39433 0.01310 1.00000
H6 H 0.80192 0.60567 0.98690 1.00000
H7 H 0.08253 0.35068 0.08165 1.00000
H8 H 0.91747 0.64932 0.91835 1.00000
H9 H 0.32632 0.31852 0.64679 1.00000
H10 H 0.67368 0.68148 0.35321 1.00000
H11 H 0.47297 0.39801 0.62337 1.00000
H12 H 0.52703 0.60199 0.37663 1.00000
H13 H 0.55829 0.40751 0.78946 1.00000
H14 H 0.44171 0.59249 0.21054 1.00000
H15 H 0.43081 0.39329 0.00989 1.00000
H16 H 0.56919 0.60671 0.99011 1.00000
H17 H 0.10393 0.60268 0.28964 1.00000
H18 H 0.89607 0.39732 0.71036 1.00000
H19 H 0.52116 0.40903 0.18703 1.00000
H20 H 0.47884 0.59097 0.81297 1.00000
H21 H 0.75973 0.84834 0.84570 1.00000
H22 H 0.24027 0.15166 0.15430 1.00000
H23 H 0.75473 0.85136 0.33515 1.00000
H24 H 0.24527 0.14864 0.66485 1.00000
H25 H 0.50737 0.25397 0.38150 1.00000
H26 H 0.49263 0.74603 0.61850 1.00000
H27 H 0.51230 0.24028 0.85566 1.00000
H28 H 0.48770 0.75972 0.14434 1.00000
H29 H 0.44628 0.39600 0.45136 1.00000
H30 H 0.55372 0.60400 0.54864 1.00000
H31 H 0.08691 0.59584 0.81171 1.00000
H32 H 0.91309 0.40416 0.18829 1.00000
O1 O 0.51779 0.37019 0.83969 1.00000
O2 O 0.48221 0.62981 0.16031 1.00000
O3 O 0.33965 0.35169 0.95646 1.00000
O4 O 0.66035 0.64831 0.04354 1.00000
O5 O 0.34527 0.48476 0.85736 1.00000
O6 O 0.65473 0.51524 0.14264 1.00000
O7 O 0.24470 0.28314 0.77070 1.00000
O8 O 0.75530 0.71686 0.22930 1.00000
O9 O 0.18999 0.59878 0.84258 1.00000
O10 O 0.81001 0.40122 0.15742 1.00000
O11 O 0.07530 0.40032 0.78511 1.00000
O12 O 0.92470 0.59968 0.21489 1.00000
O13 O 0.03082 0.24018 0.63555 1.00000
O14 O 0.96918 0.75982 0.36445 1.00000
O15 O 0.90785 0.10227 0.47925 1.00000
O16 O 0.09215 0.89773 0.52075 1.00000
O17 O 0.82640 0.08067 0.64026 1.00000
O18 O 0.17360 0.91933 0.35974 1.00000
O19 O 0.98589 0.21338 0.80354 1.00000
O20 O 0.01411 0.78662 0.19646 1.00000
O21 O 0.70832 0.15976 0.78483 1.00000
O22 O 0.29168 0.84024 0.21517 1.00000
O23 O 0.50505 0.17469 0.88162 1.00000
O24 O 0.49495 0.82531 0.11838 1.00000
O25 O 0.63699 0.04738 0.89930 1.00000
O26 O 0.36301 0.95262 0.10070 1.00000
O27 O 0.75943 0.90833 0.90851 1.00000
O28 O 0.24057 0.09167 0.09149 1.00000
O29 O 0.84083 0.02337 0.79504 1.00000
O30 O 0.15917 0.97663 0.20496 1.00000
O31 O 0.90355 0.10570 0.98140 1.00000
O32 O 0.09645 0.89430 0.01860 1.00000
O33 O 0.03651 0.24404 0.13738 1.00000
O34 O 0.96349 0.75596 0.86262 1.00000
O35 O 0.08380 0.40860 0.28231 1.00000
O36 O 0.91620 0.59140 0.71769 1.00000
O37 O 0.21034 0.60313 0.30854 1.00000
O38 O 0.78966 0.39687 0.69146 1.00000
O39 O 0.36076 0.48430 0.30959 1.00000
O40 O 0.63924 0.51570 0.69041 1.00000
O41 O 0.45889 0.34273 0.20224 1.00000
O42 O 0.54111 0.65727 0.79776 1.00000
O43 O 0.49247 0.37937 0.38836 1.00000
O44 O 0.50753 0.62063 0.61164 1.00000
O45 O 0.24026 0.28334 0.28270 1.00000
O46 O 0.75974 0.71666 0.71730 1.00000
O47 O 0.98258 0.22610 0.30816 1.00000
O48 O 0.01742 0.77390 0.69184 1.00000
O49 O 0.70773 0.17477 0.29452 1.00000
O50 O 0.29227 0.82523 0.70548 1.00000
O51 O 0.50443 0.18116 0.39488 1.00000
O52 O 0.49557 0.81884 0.60512 1.00000
O53 O 0.64064 0.05550 0.40396 1.00000
O54 O 0.35936 0.94450 0.59604 1.00000
O55 O 0.75258 0.90862 0.39957 1.00000
O56 O 0.24742 0.09138 0.60043 1.00000
O57 O 0.83703 0.03305 0.29377 1.00000
O58 O 0.16297 0.96695 0.70623 1.00000
O59 O 0.81839 0.09599 0.14427 1.00000
O60 O 0.18161 0.90401 0.85573 1.00000
O61 O 0.97506 0.63012 0.49426 1.00000
O62 O 0.02494 0.36988 0.50574 1.00000
O63 O 0.11114 0.41017 0.04738 1.00000
O64 O 0.88886 0.58983 0.95262 1.00000
O65 O 0.38335 0.33019 0.58953 1.00000
O66 O 0.61665 0.66981 0.41047 1.00000
