Sr(B3O5)2
Alexandria ALEXAlex-ID: agm023217592 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr(B3O5)2
Alex-ID
agm023217592
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
751.75
ų
Cell a
9.2729
Å
Cell b
8.7700
Å
Cell c
10.2915
Å
α angle
90.00
°
β angle
116.08
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr(B3O5)2
Sr
4.00 · 5.9%
B
24.00 · 35.3%
O
40.00 · 58.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9720
eV/atom
Corrected total energy
-567.4430
eV
Raw total energy
-539.3514
eV
Electronic Structure
Indirect band gap
5.7283
eV
Direct band gap
5.7283
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C10_8_spg14
Decomposition
Sr(B3O5)2
Computed at
2024-12-05 00:25:39
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: agm023217592).
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 agm023217592
data_agm023217592
_cell_length_a 9.27290
_cell_length_b 8.77000
_cell_length_c 10.29152
_cell_angle_alpha 90.00000
_cell_angle_beta 116.07671
_cell_angle_gamma 90.00000
_cell_volume 751.74510
_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 0.05277 0.10260 0.77381 1.00000
Sr2 Sr 0.55277 0.39740 0.77381 1.00000
Sr3 Sr 0.94723 0.89740 0.22619 1.00000
Sr4 Sr 0.44723 0.60260 0.22619 1.00000
B1 B 0.87637 0.27943 0.07226 1.00000
B2 B 0.62363 0.77943 0.92774 1.00000
B3 B 0.45722 0.22149 0.49949 1.00000
B4 B 0.73659 0.03519 0.90788 1.00000
B5 B 0.23562 0.12379 0.55516 1.00000
B6 B 0.76617 0.44878 0.33164 1.00000
B7 B 0.44446 0.97910 0.78156 1.00000
B8 B 0.04278 0.72149 0.50051 1.00000
B9 B 0.76341 0.53519 0.09212 1.00000
B10 B 0.95722 0.27851 0.49949 1.00000
B11 B 0.37637 0.22057 0.07226 1.00000
B12 B 0.26341 0.96481 0.09212 1.00000
B13 B 0.73383 0.94878 0.66836 1.00000
B14 B 0.12363 0.72057 0.92774 1.00000
B15 B 0.76438 0.87621 0.44484 1.00000
B16 B 0.23383 0.55122 0.66836 1.00000
B17 B 0.05554 0.47910 0.21844 1.00000
B18 B 0.26438 0.62379 0.44484 1.00000
B19 B 0.23659 0.46481 0.90788 1.00000
B20 B 0.73562 0.37621 0.55516 1.00000
B21 B 0.55554 0.02090 0.21844 1.00000
B22 B 0.54278 0.77851 0.50051 1.00000
B23 B 0.94446 0.52090 0.78156 1.00000
B24 B 0.26617 0.05122 0.33164 1.00000
O1 O 0.20339 0.96936 0.20515 1.00000
O2 O 0.59690 0.30096 0.56083 1.00000
O3 O 0.79661 0.03064 0.79485 1.00000
O4 O 0.24932 0.61871 0.97249 1.00000
O5 O 0.35111 0.36962 0.02773 1.00000
O6 O 0.59114 0.86744 0.62423 1.00000
O7 O 0.02964 0.32945 0.16421 1.00000
O8 O 0.25068 0.11871 0.02751 1.00000
O9 O 0.52964 0.17055 0.16421 1.00000
O10 O 0.20846 0.51528 0.31917 1.00000
O11 O 0.85111 0.13038 0.02773 1.00000
O12 O 0.47036 0.82945 0.83579 1.00000
O13 O 0.90310 0.80096 0.43917 1.00000
O14 O 0.18288 0.04603 0.41390 1.00000
O15 O 0.97036 0.67055 0.83579 1.00000
O16 O 0.13500 0.72878 0.42646 1.00000
O17 O 0.86500 0.27122 0.57354 1.00000
O18 O 0.09690 0.19904 0.56083 1.00000
O19 O 0.74932 0.88129 0.97249 1.00000
O20 O 0.70339 0.53064 0.20515 1.00000
O21 O 0.29661 0.46936 0.79485 1.00000
O22 O 0.93276 0.58690 0.16077 1.00000
O23 O 0.36500 0.22878 0.57354 1.00000
O24 O 0.31712 0.54603 0.58610 1.00000
O25 O 0.06724 0.41310 0.83923 1.00000
O26 O 0.75068 0.38129 0.02751 1.00000
O27 O 0.64889 0.63038 0.97227 1.00000
O28 O 0.40886 0.13256 0.37577 1.00000
O29 O 0.09114 0.63256 0.62423 1.00000
O30 O 0.14889 0.86962 0.97227 1.00000
O31 O 0.56724 0.08690 0.83923 1.00000
O32 O 0.63500 0.77122 0.42646 1.00000
O33 O 0.79154 0.48472 0.68083 1.00000
O34 O 0.90886 0.36744 0.37577 1.00000
O35 O 0.43276 0.91310 0.16077 1.00000
O36 O 0.40310 0.69904 0.43917 1.00000
O37 O 0.81712 0.95397 0.58610 1.00000
O38 O 0.29154 0.01528 0.68083 1.00000
O39 O 0.70846 0.98472 0.31917 1.00000
O40 O 0.68288 0.45397 0.41390 1.00000
