AgH4C2S2N3
Alexandria ALEXAlex-ID: agm005239729 · Space group: P2_1/c (#14)
Basic Information
Formula
AgH4C2S2N3
Alex-ID
agm005239729
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
683.59
ų
Cell a
4.5076
Å
Cell b
8.9721
Å
Cell c
16.9136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.05
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgH4C2S2N3
Ag
4.00 · 8.3%
H
16.00 · 33.3%
C
8.00 · 16.7%
S
8.00 · 16.7%
N
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0673
eV/atom
Formation energy
-0.3492
eV/atom
Corrected total energy
-282.2446
eV
Raw total energy
-276.9369
eV
Electronic Structure
Indirect band gap
2.9145
eV
Direct band gap
2.9145
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_26_spg14
Decomposition
H8S5N2 H9C6N11 Ag2S AgS2 C
Computed at
2024-10-05 01:46:56
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: agm005239729).
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 agm005239729
data_agm005239729
_cell_length_a 4.50761
_cell_length_b 8.97208
_cell_length_c 16.91365
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 92.05180
_cell_volume 683.59337
_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 0.13846 0.97305 0.58047 1.00000
Ag2 Ag 0.86154 0.02695 0.41953 1.00000
Ag3 Ag 0.36154 0.52695 0.08047 1.00000
Ag4 Ag 0.63846 0.47305 0.91953 1.00000
H1 H 0.70699 0.95259 0.22368 1.00000
H2 H 0.29301 0.04741 0.77632 1.00000
H3 H 0.79301 0.54741 0.72368 1.00000
H4 H 0.20699 0.45259 0.27632 1.00000
H5 H 0.90908 0.72876 0.75312 1.00000
H6 H 0.09092 0.27124 0.24688 1.00000
H7 H 0.59092 0.77124 0.25312 1.00000
H8 H 0.40908 0.22876 0.74688 1.00000
H9 H 0.18710 0.83582 0.07306 1.00000
H10 H 0.81290 0.16418 0.92694 1.00000
H11 H 0.31290 0.66418 0.57306 1.00000
H12 H 0.68710 0.33582 0.42694 1.00000
H13 H 0.05844 0.98940 0.12722 1.00000
H14 H 0.94156 0.01060 0.87278 1.00000
H15 H 0.44156 0.51060 0.62722 1.00000
H16 H 0.55844 0.48940 0.37278 1.00000
C1 C 0.89134 0.78424 0.16133 1.00000
C2 C 0.10866 0.21576 0.83867 1.00000
C3 C 0.60866 0.71576 0.66133 1.00000
C4 C 0.39134 0.28424 0.33867 1.00000
C5 C 0.18027 0.71162 0.38826 1.00000
C6 C 0.81973 0.28838 0.61174 1.00000
C7 C 0.31973 0.78838 0.88826 1.00000
C8 C 0.68027 0.21162 0.11174 1.00000
S1 S 0.96544 0.75556 0.46290 1.00000
S2 S 0.03456 0.24444 0.53710 1.00000
S3 S 0.53456 0.74444 0.96290 1.00000
S4 S 0.46544 0.25556 0.03710 1.00000
S5 S 0.88559 0.59256 0.14585 1.00000
S6 S 0.11441 0.40744 0.85415 1.00000
S7 S 0.61441 0.90744 0.64585 1.00000
S8 S 0.38559 0.09256 0.35415 1.00000
N1 N 0.33036 0.67458 0.33471 1.00000
N2 N 0.66964 0.32542 0.66529 1.00000
N3 N 0.16964 0.82542 0.83471 1.00000
N4 N 0.83036 0.17458 0.16529 1.00000
N5 N 0.06540 0.87654 0.11846 1.00000
N6 N 0.93460 0.12346 0.88154 1.00000
N7 N 0.43460 0.62346 0.61846 1.00000
N8 N 0.56540 0.37654 0.38154 1.00000
N9 N 0.78202 0.66032 0.71691 1.00000
N10 N 0.21798 0.33968 0.28309 1.00000
N11 N 0.71798 0.83968 0.21691 1.00000
N12 N 0.28202 0.16032 0.78309 1.00000
