SrB8O15
Alexandria ALEXAlex-ID: agm006232199 · Space group: P2_1 (#4)
Basic Information
Formula
SrB8O15
Alex-ID
agm006232199
Elements
3
Sites
48
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
646.55
ų
Cell a
8.4905
Å
Cell b
8.6829
Å
Cell c
9.9943
Å
α angle
61.34
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrB8O15
Sr
2.00 · 4.2%
B
16.00 · 33.3%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.1062
eV/atom
Formation energy
-2.6181
eV/atom
Corrected total energy
-384.6335
eV
Raw total energy
-363.5648
eV
Electronic Structure
Indirect band gap
2.6329
eV
Direct band gap
2.6400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1325
μB
Additional Information
Prototype ID
AB8C15_1_spg4
Decomposition
SrB8O13 SrO12 B2O3
Computed at
2024-03-20 05:03:05
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: agm006232199).
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 agm006232199
data_agm006232199
_cell_length_a 8.49049
_cell_length_b 8.68291
_cell_length_c 9.99432
_cell_angle_alpha 61.34276
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 646.54775
_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 0.38817 0.89654 0.30075 1.00000
Sr2 Sr 0.88817 0.10346 0.69925 1.00000
B1 B 0.94497 0.56279 0.52355 1.00000
B2 B 0.44497 0.43721 0.47645 1.00000
B3 B 0.04465 0.96082 0.03277 1.00000
B4 B 0.54465 0.03918 0.96723 1.00000
B5 B 0.01541 0.86475 0.30731 1.00000
B6 B 0.51541 0.13525 0.69269 1.00000
B7 B 0.04749 0.97581 0.49193 1.00000
B8 B 0.54749 0.02419 0.50807 1.00000
B9 B 0.29116 0.91498 0.65846 1.00000
B10 B 0.79116 0.08502 0.34154 1.00000
B11 B 0.28788 0.99596 0.88449 1.00000
B12 B 0.78788 0.00404 0.11551 1.00000
B13 B 0.89116 0.54361 0.77740 1.00000
B14 B 0.39116 0.45639 0.22260 1.00000
B15 B 0.32263 0.63130 0.91278 1.00000
B16 B 0.82263 0.36870 0.08722 1.00000
O1 O 0.35496 0.01194 0.74942 1.00000
O2 O 0.85496 0.98806 0.25058 1.00000
O3 O 0.39663 0.95722 0.53116 1.00000
O4 O 0.89663 0.04278 0.46884 1.00000
O5 O 0.13116 0.97738 0.60946 1.00000
O6 O 0.63116 0.02262 0.39054 1.00000
O7 O 0.38223 0.02181 0.98546 1.00000
O8 O 0.88223 0.97819 0.01454 1.00000
O9 O 0.96780 0.69054 0.37336 1.00000
O10 O 0.46780 0.30946 0.62664 1.00000
O11 O 0.38755 0.63999 0.14719 1.00000
O12 O 0.88755 0.36001 0.85281 1.00000
O13 O 0.11153 0.91546 0.16816 1.00000
O14 O 0.61153 0.08454 0.83184 1.00000
O15 O 0.92653 0.63496 0.62876 1.00000
O16 O 0.42653 0.36504 0.37124 1.00000
O17 O 0.44073 0.60599 0.42975 1.00000
O18 O 0.94073 0.39401 0.57025 1.00000
O19 O 0.11012 0.91956 0.39707 1.00000
O20 O 0.61012 0.08044 0.60293 1.00000
O21 O 0.29477 0.72521 0.76349 1.00000
O22 O 0.79477 0.27479 0.23651 1.00000
O23 O 0.29318 0.70997 0.00441 1.00000
O24 O 0.79318 0.29003 0.99559 1.00000
O25 O 0.87724 0.54081 0.02222 1.00000
O26 O 0.37724 0.45919 0.97778 1.00000
O27 O 0.85760 0.63985 0.85392 1.00000
O28 O 0.35760 0.36015 0.14608 1.00000
O29 O 0.12545 0.99893 0.89937 1.00000
O30 O 0.62545 0.00107 0.10063 1.00000
