ZnH6Br2O3
Alexandria ALEXAlex-ID: agm006752197 · Space group: P-1 (#2)
Basic Information
Formula
ZnH6Br2O3
Alex-ID
agm006752197
Elements
4
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
703.49
ų
Cell a
7.0360
Å
Cell b
7.0478
Å
Cell c
14.7503
Å
α angle
102.58
°
β angle
89.94
°
γ angle
99.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnH6Br2O3
Zn
4.00 · 8.3%
H
24.00 · 50.0%
Br
8.00 · 16.7%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0386
eV/atom
Formation energy
-1.2199
eV/atom
Corrected total energy
-214.3015
eV
Raw total energy
-205.8740
eV
Electronic Structure
Indirect band gap
3.4803
eV
Direct band gap
3.4803
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_17_spg2
Decomposition
ZnBr2 H2O
Computed at
2025-01-21 00:08:44
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: agm006752197).
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 agm006752197
data_agm006752197
_cell_length_a 7.03597
_cell_length_b 7.04784
_cell_length_c 14.75035
_cell_angle_alpha 102.58428
_cell_angle_beta 89.94436
_cell_angle_gamma 99.55741
_cell_volume 703.49393
_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
Zn1 Zn 0.90062 0.13555 0.23963 1.00000
Zn2 Zn 0.09938 0.86445 0.76037 1.00000
Zn3 Zn 0.50000 0.50000 0.00000 1.00000
Zn4 Zn 0.50000 0.50000 0.50000 1.00000
H1 H 0.24352 0.16528 0.98988 1.00000
H2 H 0.75648 0.83472 0.01012 1.00000
H3 H 0.40108 0.17298 0.06912 1.00000
H4 H 0.59892 0.82702 0.93088 1.00000
H5 H 0.52376 0.23419 0.83856 1.00000
H6 H 0.47624 0.76581 0.16144 1.00000
H7 H 0.65930 0.43041 0.82835 1.00000
H8 H 0.34070 0.56959 0.17165 1.00000
H9 H 0.83511 0.47123 0.09969 1.00000
H10 H 0.16489 0.52877 0.90031 1.00000
H11 H 0.83240 0.33291 0.99941 1.00000
H12 H 0.16760 0.66709 0.00059 1.00000
H13 H 0.36759 0.50415 0.67940 1.00000
H14 H 0.63241 0.49585 0.32060 1.00000
H15 H 0.30587 0.28740 0.62121 1.00000
H16 H 0.69413 0.71260 0.37879 1.00000
H17 H 0.44447 0.16824 0.36322 1.00000
H18 H 0.55553 0.83176 0.63678 1.00000
H19 H 0.25351 0.16822 0.41893 1.00000
H20 H 0.74649 0.83178 0.58107 1.00000
H21 H 0.81312 0.30809 0.48728 1.00000
H22 H 0.18688 0.69191 0.51272 1.00000
H23 H 0.81030 0.43512 0.58995 1.00000
H24 H 0.18970 0.56488 0.41005 1.00000
Br1 Br 0.02886 0.91778 0.11445 1.00000
Br2 Br 0.97114 0.08222 0.88555 1.00000
Br3 Br 0.55121 0.12208 0.21335 1.00000
Br4 Br 0.44879 0.87792 0.78665 1.00000
Br5 Br 0.04614 0.47906 0.24917 1.00000
Br6 Br 0.95386 0.52094 0.75083 1.00000
Br7 Br 0.92285 0.03858 0.38760 1.00000
Br8 Br 0.07715 0.96142 0.61240 1.00000
O1 O 0.37888 0.21641 0.01170 1.00000
O2 O 0.62112 0.78359 0.98830 1.00000
O3 O 0.54067 0.37934 0.85717 1.00000
O4 O 0.45933 0.62066 0.14283 1.00000
O5 O 0.77632 0.44135 0.03683 1.00000
O6 O 0.22368 0.55865 0.96317 1.00000
O7 O 0.40173 0.40810 0.62594 1.00000
O8 O 0.59827 0.59190 0.37406 1.00000
O9 O 0.39501 0.20993 0.42598 1.00000
O10 O 0.60499 0.79007 0.57402 1.00000
O11 O 0.77183 0.42724 0.52493 1.00000
O12 O 0.22817 0.57276 0.47507 1.00000
