Sr2B5HO10
Alexandria ALEXAlex-ID: agm003280552 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr2B5HO10
Alex-ID
agm003280552
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
805.42
ų
Cell a
6.5629
Å
Cell b
8.5189
Å
Cell c
14.4491
Å
α angle
90.00
°
β angle
94.43
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2B5HO10
Sr
8.00 · 11.1%
B
20.00 · 27.8%
H
4.00 · 5.6%
O
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9610
eV/atom
Corrected total energy
-571.5405
eV
Raw total energy
-543.4489
eV
Electronic Structure
Indirect band gap
4.7259
eV
Direct band gap
4.7752
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
AB2C5D10_10_spg14
Decomposition
Sr2B5HO10
Computed at
2022-05-08 03:05:24.743125
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: agm003280552).
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 agm003280552
data_agm003280552
_cell_length_a 6.56293
_cell_length_b 8.51889
_cell_length_c 14.44915
_cell_angle_alpha 90.00136
_cell_angle_beta 94.43500
_cell_angle_gamma 90.00021
_cell_volume 805.41683
_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
Sr1 Sr 0.52294 0.66145 0.10831 1.00000
Sr2 Sr 0.47708 0.16146 0.39169 1.00000
Sr3 Sr 0.47706 0.33855 0.89169 1.00000
Sr4 Sr 0.52292 0.83854 0.60831 1.00000
Sr5 Sr 0.04735 0.50103 0.26983 1.00000
Sr6 Sr 0.95265 0.00105 0.23018 1.00000
Sr7 Sr 0.95265 0.49897 0.73017 1.00000
Sr8 Sr 0.04735 0.99895 0.76982 1.00000
B1 B 0.80724 0.77161 0.39341 1.00000
B2 B 0.19274 0.27159 0.10658 1.00000
B3 B 0.19276 0.22839 0.60659 1.00000
B4 B 0.80726 0.72841 0.89342 1.00000
B5 B 0.53190 0.34222 0.18272 1.00000
B6 B 0.46808 0.84223 0.31727 1.00000
B7 B 0.46810 0.65778 0.81728 1.00000
B8 B 0.53192 0.15777 0.68273 1.00000
B9 B 0.18617 0.68576 0.93468 1.00000
B10 B 0.81384 0.18577 0.56534 1.00000
B11 B 0.81383 0.31424 0.06532 1.00000
B12 B 0.18616 0.81423 0.43466 1.00000
B13 B 0.96126 0.78927 0.56198 1.00000
B14 B 0.03872 0.28930 0.93801 1.00000
B15 B 0.03874 0.21073 0.43802 1.00000
B16 B 0.96128 0.71070 0.06199 1.00000
B17 B 0.57362 0.55683 0.31621 1.00000
B18 B 0.42639 0.05682 0.18378 1.00000
B19 B 0.42638 0.44317 0.68379 1.00000
B20 B 0.57361 0.94318 0.81622 1.00000
H1 H 0.58133 0.01461 0.06806 1.00000
H2 H 0.41866 0.51463 0.43193 1.00000
H3 H 0.41867 0.98539 0.93194 1.00000
H4 H 0.58134 0.48537 0.56807 1.00000
O1 O 0.31617 0.38674 0.16155 1.00000
O2 O 0.68382 0.88676 0.33844 1.00000
O3 O 0.68383 0.61326 0.83845 1.00000
O4 O 0.31618 0.11324 0.66156 1.00000
O5 O 0.56062 0.95632 0.12450 1.00000
O6 O 0.43938 0.45635 0.37549 1.00000
O7 O 0.43938 0.04368 0.87550 1.00000
O8 O 0.56062 0.54365 0.62451 1.00000
O9 O 0.75689 0.60977 0.37066 1.00000
O10 O 0.24312 0.10975 0.12933 1.00000
O11 O 0.24311 0.39023 0.62934 1.00000
O12 O 0.75688 0.89025 0.87067 1.00000
O13 O 0.64214 0.46032 0.23975 1.00000
O14 O 0.35788 0.96034 0.26024 1.00000
O15 O 0.35786 0.53968 0.76025 1.00000
O16 O 0.64212 0.03966 0.73976 1.00000
O17 O 0.38016 0.64951 0.91514 1.00000
O18 O 0.61985 0.14951 0.58487 1.00000
O19 O 0.61984 0.35049 0.08486 1.00000
O20 O 0.38015 0.85049 0.41513 1.00000
O21 O 0.55763 0.18635 0.22230 1.00000
O22 O 0.44237 0.68635 0.27769 1.00000
O23 O 0.44237 0.81365 0.77770 1.00000
O24 O 0.55763 0.31365 0.72231 1.00000
O25 O 0.02689 0.79812 0.36866 1.00000
O26 O 0.97309 0.29809 0.13133 1.00000
O27 O 0.97311 0.20188 0.63134 1.00000
O28 O 0.02691 0.70191 0.86867 1.00000
O29 O 0.93380 0.71720 0.15282 1.00000
O30 O 0.06618 0.21721 0.34718 1.00000
O31 O 0.06620 0.28280 0.84718 1.00000
O32 O 0.93382 0.78279 0.65282 1.00000
O33 O 0.79824 0.79920 0.49536 1.00000
O34 O 0.20177 0.29919 0.00464 1.00000
O35 O 0.20176 0.20080 0.50464 1.00000
O36 O 0.79823 0.70081 0.99536 1.00000
O37 O 0.16019 0.70737 0.02920 1.00000
O38 O 0.83981 0.20739 0.47081 1.00000
O39 O 0.83981 0.29263 0.97080 1.00000
O40 O 0.16019 0.79261 0.52919 1.00000
