CaZnB6H12O17
Alexandria ALEXAlex-ID: agm006327596 · Space group: P2/c (#13)
Basic Information
Formula
CaZnB6H12O17
Alex-ID
agm006327596
Elements
5
Sites
74
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
653.08
ų
Cell a
6.7311
Å
Cell b
8.4332
Å
Cell c
11.7846
Å
α angle
77.49
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaZnB6H12O17
Ca
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
0.0086
eV/atom
Formation energy
-2.1363
eV/atom
Corrected total energy
-491.1106
eV
Raw total energy
-467.2328
eV
Electronic Structure
Indirect band gap
4.9973
eV
Direct band gap
4.9973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC6D12E17_0_spg13
Decomposition
CaB3H3O7 Zn6B3HO11 B(HO)3 H2O
Computed at
2024-11-01 21:08:53.577588
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: agm006327596).
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 agm006327596
data_agm006327596
_cell_length_a 6.73108
_cell_length_b 8.43323
_cell_length_c 11.78463
_cell_angle_alpha 77.49363
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 653.07799
_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
Ca1 Ca 0.48330 0.25000 0.50000 1.00000
Ca2 Ca 0.51670 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 0.50912 0.34373 0.77015 1.00000
B2 B 0.29228 0.09449 0.77617 1.00000
B3 B 0.49088 0.84373 0.77015 1.00000
B4 B 0.70772 0.59449 0.77617 1.00000
B5 B 0.76072 0.45386 0.61608 1.00000
B6 B 0.23928 0.95386 0.61608 1.00000
B7 B 0.76072 0.04614 0.38392 1.00000
B8 B 0.23928 0.54614 0.38392 1.00000
B9 B 0.29228 0.40551 0.22383 1.00000
B10 B 0.50912 0.15627 0.22985 1.00000
B11 B 0.70772 0.90551 0.22383 1.00000
B12 B 0.49088 0.65627 0.22985 1.00000
H1 H 0.64935 0.40242 0.97584 1.00000
H2 H 0.21964 0.25839 0.93021 1.00000
H3 H 0.35065 0.90242 0.97584 1.00000
H4 H 0.63014 0.04727 0.90170 1.00000
H5 H 0.78036 0.75839 0.93021 1.00000
H6 H 0.97016 0.48058 0.77845 1.00000
H7 H 0.36986 0.54727 0.90170 1.00000
H8 H 0.02984 0.98058 0.77845 1.00000
H9 H 0.99211 0.28863 0.66456 1.00000
H10 H 0.16305 0.48979 0.55954 1.00000
H11 H 0.00788 0.78863 0.66456 1.00000
H12 H 0.83695 0.98979 0.55954 1.00000
H13 H 0.16305 0.01021 0.44046 1.00000
H14 H 0.99211 0.21137 0.33544 1.00000
H15 H 0.83695 0.51021 0.44046 1.00000
H16 H 0.00788 0.71137 0.33544 1.00000
H17 H 0.97016 0.01942 0.22155 1.00000
H18 H 0.63014 0.45273 0.09830 1.00000
H19 H 0.02984 0.51942 0.22155 1.00000
H20 H 0.21964 0.24161 0.06979 1.00000
H21 H 0.36986 0.95273 0.09830 1.00000
H22 H 0.64935 0.09758 0.02416 1.00000
H23 H 0.78036 0.74161 0.06979 1.00000
H24 H 0.35065 0.59758 0.02416 1.00000
O1 O 0.13045 0.25000 0.00000 1.00000
O2 O 0.71960 0.10068 0.94982 1.00000
O3 O 0.86955 0.75000 0.00000 1.00000
O4 O 0.55302 0.46675 0.82757 1.00000
O5 O 0.28040 0.60068 0.94982 1.00000
O6 O 0.34968 0.24514 0.81103 1.00000
O7 O 0.09319 0.04636 0.82905 1.00000
O8 O 0.44698 0.96675 0.82757 1.00000
O9 O 0.65032 0.74514 0.81103 1.00000
O10 O 0.90681 0.54636 0.82905 1.00000
O11 O 0.61670 0.32520 0.67454 1.00000
O12 O 0.96933 0.40568 0.64860 1.00000
O13 O 0.27915 0.10798 0.65134 1.00000
O14 O 0.38330 0.82520 0.67454 1.00000
O15 O 0.03067 0.90568 0.64860 1.00000
O16 O 0.72085 0.60798 0.65134 1.00000
O17 O 0.71937 0.47332 0.49087 1.00000
O18 O 0.71937 0.02668 0.50913 1.00000
O19 O 0.28063 0.97332 0.49087 1.00000
O20 O 0.28063 0.52668 0.50913 1.00000
O21 O 0.27915 0.39202 0.34866 1.00000
O22 O 0.96933 0.09432 0.35140 1.00000
O23 O 0.61670 0.17480 0.32546 1.00000
O24 O 0.72085 0.89202 0.34866 1.00000
O25 O 0.03067 0.59432 0.35140 1.00000
O26 O 0.38330 0.67480 0.32546 1.00000
O27 O 0.09319 0.45364 0.17095 1.00000
O28 O 0.34968 0.25486 0.18897 1.00000
O29 O 0.55302 0.03325 0.17243 1.00000
O30 O 0.90681 0.95364 0.17095 1.00000
O31 O 0.65032 0.75486 0.18897 1.00000
O32 O 0.71960 0.39932 0.05018 1.00000
O33 O 0.44698 0.53325 0.17243 1.00000
O34 O 0.28040 0.89932 0.05018 1.00000
