ZnH10C2S3(N3O2)2
Alexandria ALEXAlex-ID: agm005278316 · Space group: P-1 (#2)
Basic Information
Formula
ZnH10C2S3(N3O2)2
Alex-ID
agm005278316
Elements
6
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
589.69
ų
Cell a
6.6120
Å
Cell b
7.2359
Å
Cell c
12.5325
Å
α angle
89.83
°
β angle
93.03
°
γ angle
99.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnH10C2S3(N3O2)2
Zn
2.00 · 3.8%
H
20.00 · 38.5%
C
4.00 · 7.7%
S
6.00 · 11.5%
N
12.00 · 23.1%
O
8.00 · 15.4%
Energy & Stability
Energy above hull
0.1160
eV/atom
Formation energy
-0.7915
eV/atom
Corrected total energy
-305.2635
eV
Raw total energy
-295.6644
eV
Electronic Structure
Indirect band gap
3.7051
eV
Direct band gap
3.7061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D4E6F10_0_spg2
Decomposition
H4CN2O H9C6N11 HCNO H8S(NO2)2 SN ZnS
Computed at
2023-05-20 00:06:21.522633
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: agm005278316).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005278316
data_agm005278316
_cell_length_a 6.61196
_cell_length_b 7.23589
_cell_length_c 12.53245
_cell_angle_alpha 89.82711
_cell_angle_beta 93.02702
_cell_angle_gamma 99.98050
_cell_volume 589.68609
_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 0.16737 0.28912 0.73073 1.00000
Zn2 Zn 0.83263 0.71088 0.26927 1.00000
H1 H 0.40852 0.08689 0.85726 1.00000
H2 H 0.59148 0.91311 0.14274 1.00000
H3 H 0.51492 0.31586 0.85544 1.00000
H4 H 0.48508 0.68414 0.14456 1.00000
H5 H 0.39581 0.23591 0.02782 1.00000
H6 H 0.60419 0.76409 0.97218 1.00000
H7 H 0.14573 0.30381 0.13103 1.00000
H8 H 0.85427 0.69619 0.86897 1.00000
H9 H 0.88558 0.26282 0.08271 1.00000
H10 H 0.11442 0.73718 0.91729 1.00000
H11 H 0.42142 0.08957 0.63329 1.00000
H12 H 0.57858 0.91043 0.36671 1.00000
H13 H 0.52739 0.31776 0.63517 1.00000
H14 H 0.47261 0.68224 0.36483 1.00000
H15 H 0.42085 0.21923 0.45308 1.00000
H16 H 0.57915 0.78077 0.54692 1.00000
H17 H 0.19543 0.29580 0.32753 1.00000
H18 H 0.80457 0.70420 0.67247 1.00000
H19 H 0.94258 0.30457 0.35628 1.00000
H20 H 0.05742 0.69543 0.64372 1.00000
C1 C 0.09732 0.24885 0.97065 1.00000
C2 C 0.90268 0.75115 0.02935 1.00000
C3 C 0.12834 0.25591 0.48484 1.00000
C4 C 0.87166 0.74409 0.51516 1.00000
S1 S 0.92350 0.21649 0.86354 1.00000
S2 S 0.07650 0.78351 0.13646 1.00000
S3 S 0.94410 0.24625 0.57600 1.00000
S4 S 0.05590 0.75375 0.42400 1.00000
S5 S 0.44058 0.71595 0.76273 1.00000
S6 S 0.55942 0.28405 0.23727 1.00000
N1 N 0.37936 0.22302 0.86120 1.00000
N2 N 0.62064 0.77698 0.13880 1.00000
N3 N 0.30112 0.25201 0.96097 1.00000
N4 N 0.69888 0.74799 0.03903 1.00000
N5 N 0.39339 0.22470 0.61974 1.00000
N6 N 0.60661 0.77530 0.38026 1.00000
N7 N 0.32759 0.24722 0.51271 1.00000
N8 N 0.67241 0.75278 0.48729 1.00000
N9 N 0.03772 0.27185 0.06893 1.00000
N10 N 0.96228 0.72815 0.93107 1.00000
N11 N 0.08119 0.27002 0.38090 1.00000
N12 N 0.91881 0.72998 0.61910 1.00000
O1 O 0.24356 0.58096 0.73554 1.00000
O2 O 0.75644 0.41904 0.26446 1.00000
O3 O 0.47664 0.85309 0.67422 1.00000
O4 O 0.52336 0.14691 0.32578 1.00000
O5 O 0.41719 0.81403 0.86505 1.00000
O6 O 0.58281 0.18597 0.13495 1.00000
O7 O 0.61374 0.60814 0.77515 1.00000
O8 O 0.38626 0.39186 0.22485 1.00000
