SrZnB6H12O17
Alexandria ALEXAlex-ID: agm006327697 · Space group: P2/c (#13)
Basic Information
Formula
SrZnB6H12O17
Alex-ID
agm006327697
Elements
5
Sites
74
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
676.40
ų
Cell a
6.7081
Å
Cell b
8.5542
Å
Cell c
12.0797
Å
α angle
77.37
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrZnB6H12O17
Sr
2.00 · 2.7%
Zn
2.00 · 2.7%
B
12.00 · 16.2%
H
24.00 · 32.4%
O
34.00 · 45.9%
Energy & Stability
Energy above hull
0.0156
eV/atom
Formation energy
-2.1343
eV/atom
Corrected total energy
-490.3359
eV
Raw total energy
-466.4581
eV
Electronic Structure
Indirect band gap
4.9073
eV
Direct band gap
4.9073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D12E17_0_spg13
Decomposition
SrB8H4O15 Sr2B5H3O11 Zn(HO)2 H2O
Computed at
2024-08-25 00:11:21.194993
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: agm006327697).
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 agm006327697
data_agm006327697
_cell_length_a 6.70810
_cell_length_b 8.55421
_cell_length_c 12.07966
_cell_angle_alpha 77.37497
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 676.40170
_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 0.48548 0.25000 0.50000 1.00000
Sr2 Sr 0.51452 0.75000 0.50000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.00000 0.50000 0.00000 1.00000
B1 B 0.51356 0.34353 0.77460 1.00000
B2 B 0.29436 0.09420 0.78148 1.00000
B3 B 0.48644 0.84353 0.77460 1.00000
B4 B 0.70564 0.59420 0.78148 1.00000
B5 B 0.76863 0.45726 0.62510 1.00000
B6 B 0.23137 0.95726 0.62510 1.00000
B7 B 0.76863 0.04274 0.37490 1.00000
B8 B 0.23137 0.54274 0.37490 1.00000
B9 B 0.29436 0.40580 0.21852 1.00000
B10 B 0.51356 0.15647 0.22540 1.00000
B11 B 0.70564 0.90580 0.21852 1.00000
B12 B 0.48644 0.65647 0.22540 1.00000
H1 H 0.64821 0.40299 0.97651 1.00000
H2 H 0.22258 0.25746 0.93217 1.00000
H3 H 0.35179 0.90299 0.97651 1.00000
H4 H 0.63009 0.04722 0.90398 1.00000
H5 H 0.77742 0.75746 0.93217 1.00000
H6 H 0.97395 0.48815 0.78403 1.00000
H7 H 0.36991 0.54722 0.90398 1.00000
H8 H 0.02605 0.98815 0.78403 1.00000
H9 H 0.00207 0.29593 0.67350 1.00000
H10 H 0.15469 0.48675 0.54983 1.00000
H11 H 0.99793 0.79593 0.67350 1.00000
H12 H 0.84531 0.98675 0.54983 1.00000
H13 H 0.15469 0.01325 0.45017 1.00000
H14 H 0.00207 0.20407 0.32650 1.00000
H15 H 0.84531 0.51325 0.45017 1.00000
H16 H 0.99793 0.70407 0.32650 1.00000
H17 H 0.97395 0.01185 0.21597 1.00000
H18 H 0.63009 0.45278 0.09602 1.00000
H19 H 0.02605 0.51185 0.21597 1.00000
H20 H 0.22258 0.24254 0.06783 1.00000
H21 H 0.36991 0.95278 0.09602 1.00000
H22 H 0.64821 0.09701 0.02349 1.00000
H23 H 0.77742 0.74254 0.06783 1.00000
H24 H 0.35179 0.59701 0.02349 1.00000
O1 O 0.13319 0.25000 0.00000 1.00000
O2 O 0.71918 0.09995 0.95114 1.00000
O3 O 0.86681 0.75000 0.00000 1.00000
O4 O 0.55219 0.46609 0.83070 1.00000
O5 O 0.28082 0.59995 0.95114 1.00000
O6 O 0.35617 0.24278 0.81447 1.00000
O7 O 0.09417 0.04850 0.83453 1.00000
O8 O 0.44781 0.96609 0.83070 1.00000
O9 O 0.64383 0.74278 0.81447 1.00000
O10 O 0.90583 0.54850 0.83453 1.00000
O11 O 0.62444 0.32891 0.68131 1.00000
O12 O 0.97870 0.41141 0.65550 1.00000
O13 O 0.27488 0.10759 0.66039 1.00000
O14 O 0.37556 0.82891 0.68131 1.00000
O15 O 0.02130 0.91141 0.65550 1.00000
O16 O 0.72512 0.60759 0.66039 1.00000
O17 O 0.72989 0.47940 0.50180 1.00000
O18 O 0.72989 0.02060 0.49820 1.00000
O19 O 0.27011 0.97940 0.50180 1.00000
O20 O 0.27011 0.52060 0.49820 1.00000
O21 O 0.27488 0.39241 0.33961 1.00000
O22 O 0.97870 0.08859 0.34450 1.00000
O23 O 0.62444 0.17109 0.31869 1.00000
O24 O 0.72512 0.89241 0.33961 1.00000
O25 O 0.02130 0.58859 0.34450 1.00000
O26 O 0.37556 0.67109 0.31869 1.00000
O27 O 0.09417 0.45150 0.16547 1.00000
O28 O 0.35617 0.25722 0.18553 1.00000
O29 O 0.55219 0.03391 0.16930 1.00000
O30 O 0.90583 0.95150 0.16547 1.00000
O31 O 0.64383 0.75722 0.18553 1.00000
O32 O 0.71918 0.40005 0.04886 1.00000
O33 O 0.44781 0.53391 0.16930 1.00000
O34 O 0.28082 0.90005 0.04886 1.00000
