SrB3H5O8
Alexandria ALEXAlex-ID: agm006725762 · Space group: P2_1 (#4)
Basic Information
Formula
SrB3H5O8
Alex-ID
agm006725762
Elements
4
Sites
68
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
614.69
ų
Cell a
6.2764
Å
Cell b
11.6723
Å
Cell c
8.8440
Å
α angle
90.00
°
β angle
108.43
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrB3H5O8
Sr
4.00 · 5.9%
B
12.00 · 17.6%
H
20.00 · 29.4%
O
32.00 · 47.1%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-2.3239
eV/atom
Corrected total energy
-468.3710
eV
Raw total energy
-445.8977
eV
Electronic Structure
Indirect band gap
5.5196
eV
Direct band gap
5.5196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
AB3C5D8_3_spg14
Decomposition
Sr2B5H3O11 SrB8H4O15 H2O
Computed at
2025-01-26 03:22:13
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: agm006725762).
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 agm006725762
data_agm006725762
_cell_length_a 6.27645
_cell_length_b 11.67227
_cell_length_c 8.84398
_cell_angle_alpha 90.00000
_cell_angle_beta 108.42719
_cell_angle_gamma 90.00000
_cell_volume 614.69278
_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 0.74654 0.29057 0.38057 1.00000
Sr2 Sr 0.25887 0.71897 0.11672 1.00000
Sr3 Sr 0.74113 0.21897 0.88328 1.00000
Sr4 Sr 0.25346 0.79057 0.61943 1.00000
B1 B 0.82806 0.83175 0.21355 1.00000
B2 B 0.67854 0.77791 0.92713 1.00000
B3 B 0.32146 0.27791 0.07287 1.00000
B4 B 0.17577 0.16834 0.28854 1.00000
B5 B 0.17194 0.33175 0.78645 1.00000
B6 B 0.50439 0.94200 0.03007 1.00000
B7 B 0.49561 0.44200 0.96993 1.00000
B8 B 0.49660 0.05129 0.46977 1.00000
B9 B 0.31900 0.21213 0.57940 1.00000
B10 B 0.82423 0.66834 0.71146 1.00000
B11 B 0.50340 0.55129 0.53023 1.00000
B12 B 0.68100 0.71213 0.42060 1.00000
H1 H 0.11995 0.92226 0.32340 1.00000
H2 H 0.96348 0.02206 0.55232 1.00000
H3 H 0.33832 0.40808 0.42088 1.00000
H4 H 0.06332 0.98602 0.96838 1.00000
H5 H 0.68583 0.48732 0.82050 1.00000
H6 H 0.88197 0.08139 0.17979 1.00000
H7 H 0.88005 0.42226 0.67660 1.00000
H8 H 0.11803 0.58139 0.82021 1.00000
H9 H 0.69460 0.02128 0.32583 1.00000
H10 H 0.99225 0.49545 0.26838 1.00000
H11 H 0.79008 0.98607 0.89843 1.00000
H12 H 0.30540 0.52128 0.67417 1.00000
H13 H 0.93668 0.48602 0.03162 1.00000
H14 H 0.20992 0.48607 0.10157 1.00000
H15 H 0.66168 0.90808 0.57912 1.00000
H16 H 0.03652 0.52206 0.44768 1.00000
H17 H 0.62262 0.54423 0.16599 1.00000
H18 H 0.00775 0.99545 0.73162 1.00000
H19 H 0.37738 0.04423 0.83401 1.00000
H20 H 0.31417 0.98732 0.17950 1.00000
O1 O 0.69655 0.07208 0.41677 1.00000
O2 O 0.05596 0.65915 0.82115 1.00000
O3 O 0.85257 0.77128 0.06710 1.00000
O4 O 0.71678 0.94274 0.16283 1.00000
O5 O 0.30299 0.93796 0.08416 1.00000
O6 O 0.49209 0.54353 0.06916 1.00000
O7 O 0.69701 0.43796 0.91584 1.00000
O8 O 0.71910 0.55649 0.66304 1.00000
O9 O 0.07870 0.98723 0.64530 1.00000
O10 O 0.92130 0.48723 0.35470 1.00000
O11 O 0.94404 0.15915 0.17885 1.00000
O12 O 0.49189 0.43666 0.45771 1.00000
O13 O 0.84035 0.73218 0.56591 1.00000
O14 O 0.07308 0.51759 0.11649 1.00000
O15 O 0.31972 0.23860 0.21806 1.00000
O16 O 0.05634 0.84457 0.32522 1.00000
O17 O 0.94366 0.34457 0.67478 1.00000
O18 O 0.92692 0.01759 0.88351 1.00000
O19 O 0.68028 0.73860 0.78194 1.00000
O20 O 0.51807 0.33483 0.07176 1.00000
O21 O 0.30345 0.57208 0.58323 1.00000
O22 O 0.28322 0.44274 0.83717 1.00000
O23 O 0.50791 0.04353 0.93084 1.00000
O24 O 0.48193 0.83483 0.92824 1.00000
O25 O 0.31460 0.25803 0.72128 1.00000
O26 O 0.50618 0.14538 0.58877 1.00000
O27 O 0.28090 0.05649 0.33696 1.00000
O28 O 0.50811 0.93666 0.54229 1.00000
O29 O 0.14743 0.27128 0.93290 1.00000
O30 O 0.68540 0.75803 0.27872 1.00000
O31 O 0.49382 0.64538 0.41123 1.00000
O32 O 0.15965 0.23218 0.43409 1.00000
