BaSrB11H7O22
Alexandria ALEXAlex-ID: agm006328124 · Space group: P2_1 (#4)
Basic Information
Formula
BaSrB11H7O22
Alex-ID
agm006328124
Elements
5
Sites
84
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
867.16
ų
Cell a
21.3461
Å
Cell b
6.8447
Å
Cell c
6.8227
Å
α angle
60.45
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaSrB11H7O22
Ba
2.00 · 2.4%
Sr
2.00 · 2.4%
B
22.00 · 26.2%
H
14.00 · 16.7%
O
44.00 · 52.4%
Energy & Stability
Energy above hull
0.0019
eV/atom
Formation energy
-2.6003
eV/atom
Corrected total energy
-636.0740
eV
Raw total energy
-605.1732
eV
Electronic Structure
Indirect band gap
5.8871
eV
Direct band gap
5.8871
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC7D11E22_0_spg4
Decomposition
Sr2B5H3O11 SrB8H4O15 BaB8H4O15 H2O
Computed at
2024-10-23 05:31:50.087316
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: agm006328124).
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 agm006328124
data_agm006328124
_cell_length_a 21.34608
_cell_length_b 6.84470
_cell_length_c 6.82266
_cell_angle_alpha 60.44814
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 867.16287
_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
Ba1 Ba 0.63143 0.62046 0.18913 1.00000
Ba2 Ba 0.13143 0.37954 0.81087 1.00000
Sr1 Sr 0.51917 0.91780 0.53012 1.00000
Sr2 Sr 0.01917 0.08220 0.46988 1.00000
B1 B 0.50117 0.32870 0.63874 1.00000
B2 B 0.00117 0.67130 0.36126 1.00000
B3 B 0.97873 0.98628 0.97391 1.00000
B4 B 0.47873 0.01372 0.02609 1.00000
B5 B 0.78988 0.59584 0.17530 1.00000
B6 B 0.28988 0.40416 0.82470 1.00000
B7 B 0.97952 0.40713 0.79150 1.00000
B8 B 0.47952 0.59287 0.20850 1.00000
B9 B 0.66278 0.95091 0.51098 1.00000
B10 B 0.16278 0.04909 0.48902 1.00000
B11 B 0.76594 0.76739 0.59535 1.00000
B12 B 0.26594 0.23261 0.40465 1.00000
B13 B 0.49754 0.40635 0.95374 1.00000
B14 B 0.99754 0.59365 0.04626 1.00000
B15 B 0.14270 0.78940 0.91814 1.00000
B16 B 0.64270 0.21060 0.08186 1.00000
B17 B 0.64805 0.13658 0.76684 1.00000
B18 B 0.14805 0.86342 0.23316 1.00000
B19 B 0.87903 0.20286 0.88286 1.00000
B20 B 0.37903 0.79714 0.11714 1.00000
B21 B 0.66939 0.52799 0.69729 1.00000
B22 B 0.16939 0.47201 0.30271 1.00000
H1 H 0.87441 0.73235 0.11546 1.00000
H2 H 0.37441 0.26765 0.88454 1.00000
H3 H 0.85601 0.64971 0.66025 1.00000
H4 H 0.35601 0.35029 0.33975 1.00000
H5 H 0.38653 0.70064 0.65216 1.00000
H6 H 0.88653 0.29936 0.34784 1.00000
H7 H 0.77997 0.93990 0.00789 1.00000
H8 H 0.27997 0.06010 0.99211 1.00000
H9 H 0.26244 0.74639 0.65194 1.00000
H10 H 0.76244 0.25361 0.34806 1.00000
H11 H 0.87335 0.03138 0.48290 1.00000
H12 H 0.37335 0.96862 0.51710 1.00000
H13 H 0.78925 0.33285 0.81464 1.00000
H14 H 0.28925 0.66715 0.18536 1.00000
O1 O 0.00276 0.89752 0.21044 1.00000
O2 O 0.50276 0.10248 0.78956 1.00000
O3 O 0.90992 0.99978 0.98322 1.00000
O4 O 0.40992 0.00022 0.01678 1.00000
O5 O 0.25088 0.58691 0.73977 1.00000
O6 O 0.75088 0.41309 0.26023 1.00000
O7 O 0.49941 0.48166 0.71893 1.00000
O8 O 0.99941 0.51834 0.28107 1.00000
O9 O 0.63961 0.97413 0.70830 1.00000
O10 O 0.13961 0.02587 0.29170 1.00000
O11 O 0.81438 0.19152 0.88641 1.00000
O12 O 0.31438 0.80848 0.11359 1.00000
O13 O 0.50251 0.57273 0.00814 1.00000
O14 O 0.00251 0.42727 0.99186 1.00000
O15 O 0.13344 0.85949 0.69395 1.00000
O16 O 0.63344 0.14051 0.30605 1.00000
O17 O 0.91036 0.40556 0.78688 1.00000
O18 O 0.41036 0.59444 0.21312 1.00000
O19 O 0.00451 0.60678 0.58567 1.00000
O20 O 0.50451 0.39322 0.41433 1.00000
O21 O 0.75672 0.79425 0.07661 1.00000
O22 O 0.25672 0.20575 0.92339 1.00000
O23 O 0.83039 0.78848 0.58895 1.00000
O24 O 0.33039 0.21152 0.41105 1.00000
O25 O 0.50674 0.80022 0.18605 1.00000
O26 O 0.00674 0.19978 0.81395 1.00000
O27 O 0.99386 0.81897 0.89748 1.00000
O28 O 0.49386 0.18103 0.10252 1.00000
O29 O 0.63784 0.73738 0.54257 1.00000
O30 O 0.13784 0.26262 0.45743 1.00000
O31 O 0.65617 0.35961 0.62285 1.00000
O32 O 0.15617 0.64039 0.37715 1.00000
O33 O 0.85410 0.58123 0.18833 1.00000
O34 O 0.35410 0.41877 0.81167 1.00000
O35 O 0.40584 0.85019 0.56521 1.00000
O36 O 0.90584 0.14981 0.43479 1.00000
O37 O 0.14498 0.93889 0.00007 1.00000
O38 O 0.64498 0.06111 0.99993 1.00000
O39 O 0.64587 0.43542 0.93188 1.00000
O40 O 0.14587 0.56458 0.06812 1.00000
O41 O 0.73131 0.96237 0.49728 1.00000
O42 O 0.23131 0.03763 0.50272 1.00000
O43 O 0.73839 0.55824 0.69571 1.00000
O44 O 0.23839 0.44176 0.30429 1.00000
