ZnH12C2S2N4(ClO2)2
Alexandria ALEXAlex-ID: agm005258706 · Space group: Pmn2_1 (#31)
Basic Information
Formula
ZnH12C2S2N4(ClO2)2
Alex-ID
agm005258706
Elements
7
Sites
54
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
648.89
ų
Cell a
4.9090
Å
Cell b
9.0932
Å
Cell c
14.5364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnH12C2S2N4(ClO2)2
Zn
2.00 · 3.7%
H
24.00 · 44.4%
C
4.00 · 7.4%
S
4.00 · 7.4%
N
8.00 · 14.8%
Cl
4.00 · 7.4%
O
8.00 · 14.8%
Energy & Stability
Energy above hull
0.2613
eV/atom
Formation energy
-0.7747
eV/atom
Corrected total energy
-283.8514
eV
Raw total energy
-275.5792
eV
Electronic Structure
Indirect band gap
5.1479
eV
Direct band gap
5.1662
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0011
μB
Additional Information
Prototype ID
AB2C2D2E4F4G12_0_spg31
Decomposition
H8S(NO2)2 ZnH4NCl3 H4NCl CS14 HCNO ZnS CO2
Computed at
2023-05-30 06:45:57.741583
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: agm005258706).
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 agm005258706
data_agm005258706
_cell_length_a 4.90902
_cell_length_b 9.09323
_cell_length_c 14.53645
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 648.89028
_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 0.41191 0.33221 0.00000 1.00000
Zn2 Zn 0.58809 0.83221 0.50000 1.00000
H1 H 0.23871 0.27451 0.62293 1.00000
H2 H 0.23871 0.27451 0.37707 1.00000
H3 H 0.76129 0.77451 0.87707 1.00000
H4 H 0.76129 0.77451 0.12293 1.00000
H5 H 0.99891 0.41469 0.58645 1.00000
H6 H 0.99891 0.41469 0.41355 1.00000
H7 H 0.00109 0.91469 0.91355 1.00000
H8 H 0.00109 0.91469 0.08645 1.00000
H9 H 0.26183 0.46067 0.66695 1.00000
H10 H 0.26183 0.46067 0.33305 1.00000
H11 H 0.73817 0.96067 0.83305 1.00000
H12 H 0.73817 0.96067 0.16695 1.00000
H13 H 0.18896 0.18620 0.81814 1.00000
H14 H 0.18896 0.18620 0.18186 1.00000
H15 H 0.81104 0.68620 0.68186 1.00000
H16 H 0.81104 0.68620 0.31814 1.00000
H17 H 0.35817 0.44509 0.83556 1.00000
H18 H 0.35817 0.44509 0.16444 1.00000
H19 H 0.64183 0.94509 0.66444 1.00000
H20 H 0.64183 0.94509 0.33556 1.00000
H21 H 0.06803 0.46805 0.89520 1.00000
H22 H 0.06803 0.46805 0.10480 1.00000
H23 H 0.93197 0.96805 0.60480 1.00000
H24 H 0.93197 0.96805 0.39520 1.00000
C1 C 0.12521 0.37322 0.64316 1.00000
C2 C 0.12521 0.37322 0.35684 1.00000
C3 C 0.87479 0.87322 0.85684 1.00000
C4 C 0.87479 0.87322 0.14316 1.00000
S1 S 0.89633 0.32652 0.73276 1.00000
S2 S 0.89633 0.32652 0.26724 1.00000
S3 S 0.10367 0.82652 0.76724 1.00000
S4 S 0.10367 0.82652 0.23276 1.00000
N1 N 0.07411 0.27954 0.82684 1.00000
N2 N 0.07411 0.27954 0.17316 1.00000
N3 N 0.92589 0.77954 0.67316 1.00000
N4 N 0.92589 0.77954 0.32684 1.00000
N5 N 0.21403 0.39269 0.87553 1.00000
N6 N 0.21403 0.39269 0.12447 1.00000
N7 N 0.78597 0.89269 0.62447 1.00000
N8 N 0.78597 0.89269 0.37553 1.00000
Cl1 Cl 0.71322 0.52259 0.00000 1.00000
Cl2 Cl 0.28678 0.02259 0.50000 1.00000
Cl3 Cl 0.44729 0.09004 0.00000 1.00000
Cl4 Cl 0.55271 0.59004 0.50000 1.00000
O1 O 0.74805 0.19501 0.70812 1.00000
O2 O 0.74805 0.19501 0.29188 1.00000
O3 O 0.25195 0.69501 0.79188 1.00000
O4 O 0.25195 0.69501 0.20812 1.00000
O5 O 0.74624 0.45838 0.75790 1.00000
O6 O 0.74624 0.45838 0.24210 1.00000
O7 O 0.25376 0.95838 0.74210 1.00000
O8 O 0.25376 0.95838 0.25790 1.00000
