AgH2SNO3
Alexandria ALEXAlex-ID: agm003280397 · Space group: Pbca (#61)
Basic Information
Formula
AgH2SNO3
Alex-ID
agm003280397
Elements
5
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
790.89
ų
Cell a
7.6274
Å
Cell b
8.5345
Å
Cell c
12.1496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgH2SNO3
Ag
8.00 · 12.5%
H
16.00 · 25.0%
S
8.00 · 12.5%
N
8.00 · 12.5%
O
24.00 · 37.5%
Energy & Stability
Energy above hull
0.0640
eV/atom
Formation energy
-1.1450
eV/atom
Corrected total energy
-363.5593
eV
Raw total energy
-341.3967
eV
Electronic Structure
Indirect band gap
2.8328
eV
Direct band gap
2.8530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E3_1_spg61
Decomposition
AgSN2 H5S2NO7 SO2 Ag N2
Computed at
2022-05-14 03:53:24.229486
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: agm003280397).
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 agm003280397
data_agm003280397
_cell_length_a 7.62744
_cell_length_b 8.53449
_cell_length_c 12.14958
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 790.89250
_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
Ag1 Ag 0.38338 0.74225 0.88889 1.00000
Ag2 Ag 0.88338 0.25775 0.61111 1.00000
Ag3 Ag 0.61662 0.75775 0.38889 1.00000
Ag4 Ag 0.11662 0.24225 0.11111 1.00000
Ag5 Ag 0.61662 0.25775 0.11111 1.00000
Ag6 Ag 0.11662 0.74225 0.38889 1.00000
Ag7 Ag 0.38338 0.24225 0.61111 1.00000
Ag8 Ag 0.88338 0.75775 0.88889 1.00000
H1 H 0.49339 0.85920 0.09486 1.00000
H2 H 0.99339 0.14080 0.40514 1.00000
H3 H 0.50661 0.64080 0.59486 1.00000
H4 H 0.00661 0.35920 0.90514 1.00000
H5 H 0.50661 0.14080 0.90514 1.00000
H6 H 0.00661 0.85920 0.59486 1.00000
H7 H 0.49339 0.35920 0.40514 1.00000
H8 H 0.99339 0.64080 0.09486 1.00000
H9 H 0.27210 0.86135 0.09210 1.00000
H10 H 0.77210 0.13865 0.40790 1.00000
H11 H 0.72790 0.63865 0.59210 1.00000
H12 H 0.22790 0.36135 0.90790 1.00000
H13 H 0.72790 0.13865 0.90790 1.00000
H14 H 0.22790 0.86135 0.59210 1.00000
H15 H 0.27210 0.36135 0.40790 1.00000
H16 H 0.77210 0.63865 0.09210 1.00000
S1 S 0.12269 0.63255 0.65559 1.00000
S2 S 0.62269 0.36745 0.84441 1.00000
S3 S 0.87731 0.86745 0.15559 1.00000
S4 S 0.37731 0.13255 0.34441 1.00000
S5 S 0.87731 0.36745 0.34441 1.00000
S6 S 0.37731 0.63255 0.15559 1.00000
S7 S 0.12269 0.13255 0.84441 1.00000
S8 S 0.62269 0.86745 0.65559 1.00000
N1 N 0.38244 0.79535 0.07458 1.00000
N2 N 0.88244 0.20465 0.42542 1.00000
N3 N 0.61756 0.70465 0.57458 1.00000
N4 N 0.11756 0.29535 0.92542 1.00000
N5 N 0.61756 0.20465 0.92542 1.00000
N6 N 0.11756 0.79535 0.57458 1.00000
N7 N 0.38244 0.29535 0.42542 1.00000
N8 N 0.88244 0.70465 0.07458 1.00000
O1 O 0.13168 0.68661 0.77184 1.00000
O2 O 0.63168 0.31339 0.72816 1.00000
O3 O 0.86832 0.81339 0.27184 1.00000
O4 O 0.36832 0.18661 0.22816 1.00000
O5 O 0.86832 0.31339 0.22816 1.00000
O6 O 0.36832 0.68661 0.27184 1.00000
O7 O 0.13168 0.18661 0.72816 1.00000
O8 O 0.63168 0.81339 0.77184 1.00000
O9 O 0.28156 0.55025 0.62136 1.00000
O10 O 0.78156 0.44975 0.87864 1.00000
O11 O 0.71844 0.94975 0.12136 1.00000
O12 O 0.21844 0.05025 0.37864 1.00000
O13 O 0.71844 0.44975 0.37864 1.00000
O14 O 0.21844 0.55025 0.12136 1.00000
O15 O 0.28156 0.05025 0.87864 1.00000
O16 O 0.78156 0.94975 0.62136 1.00000
O17 O 0.45774 0.44777 0.86857 1.00000
O18 O 0.95774 0.55223 0.63143 1.00000
O19 O 0.54226 0.05223 0.36857 1.00000
O20 O 0.04226 0.94777 0.13143 1.00000
O21 O 0.54226 0.55223 0.13143 1.00000
O22 O 0.04226 0.44777 0.36857 1.00000
O23 O 0.45774 0.94777 0.63143 1.00000
O24 O 0.95774 0.05223 0.86857 1.00000
