ZnH12(SeO7)2
Alexandria ALEXAlex-ID: agm006398366 · Space group: P2_1/c (#14)
Basic Information
Formula
ZnH12(SeO7)2
Alex-ID
agm006398366
Elements
4
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
738.52
ų
Cell a
12.7792
Å
Cell b
6.3457
Å
Cell c
9.5313
Å
α angle
72.84
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnH12(SeO7)2
Zn
2.00 · 3.4%
H
24.00 · 41.4%
Se
4.00 · 6.9%
O
28.00 · 48.3%
Energy & Stability
Energy above hull
0.0814
eV/atom
Formation energy
-1.2186
eV/atom
Corrected total energy
-303.7790
eV
Raw total energy
-284.1148
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
33.8081
Total magnetisation
4.4659
μB
Additional Information
Prototype ID
AB2C12D14_3_spg14
Decomposition
H10SeO8 ZnSeO5 H18SeO12
Computed at
2024-10-13 07:01:51.230242
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: agm006398366).
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 agm006398366
data_agm006398366
_cell_length_a 12.77918
_cell_length_b 6.34572
_cell_length_c 9.53125
_cell_angle_alpha 72.84205
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 738.52022
_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 0.00000 0.50000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.50000 1.00000
H1 H 0.82047 0.52400 0.14926 1.00000
H2 H 0.85410 0.18847 0.01656 1.00000
H3 H 0.05839 0.82923 0.09772 1.00000
H4 H 0.41277 0.52438 0.23248 1.00000
H5 H 0.63043 0.60461 0.26767 1.00000
H6 H 0.08930 0.17033 0.20423 1.00000
H7 H 0.58930 0.82967 0.29577 1.00000
H8 H 0.13043 0.39539 0.23233 1.00000
H9 H 0.91277 0.47562 0.26752 1.00000
H10 H 0.55839 0.17077 0.40228 1.00000
H11 H 0.35410 0.81153 0.48344 1.00000
H12 H 0.32047 0.47600 0.35074 1.00000
H13 H 0.67953 0.52400 0.64926 1.00000
H14 H 0.64590 0.18847 0.51656 1.00000
H15 H 0.44161 0.82923 0.59772 1.00000
H16 H 0.08723 0.52438 0.73249 1.00000
H17 H 0.86957 0.60461 0.76767 1.00000
H18 H 0.41070 0.17033 0.70423 1.00000
H19 H 0.91070 0.82967 0.79577 1.00000
H20 H 0.36957 0.39539 0.73233 1.00000
H21 H 0.58723 0.47562 0.76751 1.00000
H22 H 0.94161 0.17077 0.90228 1.00000
H23 H 0.14590 0.81153 0.98344 1.00000
H24 H 0.17953 0.47600 0.85074 1.00000
Se1 Se 0.63562 0.27640 0.09743 1.00000
Se2 Se 0.13562 0.72360 0.40257 1.00000
Se3 Se 0.86438 0.27640 0.59743 1.00000
Se4 Se 0.36438 0.72360 0.90257 1.00000
O1 O 0.45174 0.61780 0.04366 1.00000
O2 O 0.93107 0.20334 0.99744 1.00000
O3 O 0.89691 0.54252 0.16223 1.00000
O4 O 0.72243 0.14203 0.02741 1.00000
O5 O 0.68735 0.48276 0.14946 1.00000
O6 O 0.10691 0.32816 0.15532 1.00000
O7 O 0.56693 0.10789 0.23488 1.00000
O8 O 0.06693 0.89211 0.26512 1.00000
O9 O 0.60691 0.67184 0.34468 1.00000
O10 O 0.18735 0.51724 0.35054 1.00000
O11 O 0.22243 0.85797 0.47259 1.00000
O12 O 0.39691 0.45748 0.33777 1.00000
O13 O 0.43107 0.79666 0.50256 1.00000
O14 O 0.95174 0.38220 0.45634 1.00000
O15 O 0.04826 0.61780 0.54366 1.00000
O16 O 0.56893 0.20334 0.49744 1.00000
O17 O 0.60309 0.54252 0.66223 1.00000
O18 O 0.77757 0.14203 0.52741 1.00000
O19 O 0.81265 0.48276 0.64946 1.00000
O20 O 0.39309 0.32816 0.65532 1.00000
O21 O 0.93307 0.10789 0.73488 1.00000
O22 O 0.43307 0.89211 0.76512 1.00000
O23 O 0.89309 0.67184 0.84468 1.00000
O24 O 0.31265 0.51724 0.85054 1.00000
O25 O 0.27757 0.85797 0.97259 1.00000
O26 O 0.10309 0.45748 0.83777 1.00000
O27 O 0.06893 0.79666 0.00256 1.00000
O28 O 0.54826 0.38220 0.95634 1.00000
