AgH12C4S5N
Alexandria ALEXAlex-ID: agm005281646 · Space group: Cc (#9)
Basic Information
Formula
AgH12C4S5N
Alex-ID
agm005281646
Elements
5
Sites
46
Space group
Cc (#9)
Crystal system
monoclinic
Volume
649.19
ų
Cell a
10.9772
Å
Cell b
10.9772
Å
Cell c
7.4488
Å
α angle
73.61
°
β angle
73.61
°
γ angle
119.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgH12C4S5N
Ag
2.00 · 4.3%
H
24.00 · 52.2%
C
8.00 · 17.4%
S
10.00 · 21.7%
N
2.00 · 4.3%
Energy & Stability
Energy above hull
0.0813
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-230.7294
eV
Raw total energy
-224.0948
eV
Electronic Structure
Indirect band gap
1.8414
eV
Direct band gap
1.8577
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D5E12_0_spg9
Decomposition
H8S5N2 H4C AgS2 CS14 C
Computed at
2023-05-30 11:12:31.513432
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: agm005281646).
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 agm005281646
data_agm005281646
_cell_length_a 10.97719
_cell_length_b 10.97719
_cell_length_c 7.44884
_cell_angle_alpha 73.60636
_cell_angle_beta 73.60636
_cell_angle_gamma 119.30600
_cell_volume 649.19129
_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 0.77507 0.82014 0.26892 1.00000
Ag2 Ag 0.82014 0.77507 0.76892 1.00000
H1 H 0.11516 0.39829 0.95834 1.00000
H2 H 0.39829 0.11516 0.45834 1.00000
H3 H 0.06190 0.51698 0.83801 1.00000
H4 H 0.51698 0.06190 0.33801 1.00000
H5 H 0.25485 0.56537 0.68435 1.00000
H6 H 0.56537 0.25485 0.18435 1.00000
H7 H 0.99809 0.49411 0.55435 1.00000
H8 H 0.49411 0.99809 0.05435 1.00000
H9 H 0.19431 0.54715 0.40014 1.00000
H10 H 0.54715 0.19431 0.90014 1.00000
H11 H 0.01177 0.36438 0.46293 1.00000
H12 H 0.36438 0.01177 0.96293 1.00000
H13 H 0.27033 0.39244 0.56258 1.00000
H14 H 0.39244 0.27033 0.06258 1.00000
H15 H 0.08938 0.21169 0.61771 1.00000
H16 H 0.21169 0.08938 0.11771 1.00000
H17 H 0.12858 0.21953 0.83341 1.00000
H18 H 0.21953 0.12858 0.33341 1.00000
H19 H 0.82633 0.13993 0.83131 1.00000
H20 H 0.13993 0.82633 0.33131 1.00000
H21 H 0.87050 0.15548 0.04226 1.00000
H22 H 0.15548 0.87050 0.54226 1.00000
H23 H 0.81754 0.27440 0.91725 1.00000
H24 H 0.27440 0.81754 0.41725 1.00000
C1 C 0.12700 0.46811 0.80742 1.00000
C2 C 0.46811 0.12700 0.30742 1.00000
C3 C 0.06588 0.44832 0.51926 1.00000
C4 C 0.44832 0.06588 0.01926 1.00000
C5 C 0.14268 0.29038 0.68112 1.00000
C6 C 0.29038 0.14268 0.18112 1.00000
C7 C 0.87870 0.22116 0.89209 1.00000
C8 C 0.22116 0.87870 0.39209 1.00000
S1 S 0.99327 0.87644 0.93420 1.00000
S2 S 0.87644 0.99327 0.43420 1.00000
S3 S 0.52344 0.75681 0.25722 1.00000
S4 S 0.75681 0.52344 0.75722 1.00000
S5 S 0.02251 0.70802 0.07364 1.00000
S6 S 0.70802 0.02251 0.57364 1.00000
S7 S 0.79506 0.48943 0.30297 1.00000
S8 S 0.48943 0.79506 0.80297 1.00000
S9 S 0.67706 0.51929 0.53741 1.00000
S10 S 0.51929 0.67706 0.03741 1.00000
N1 N 0.05335 0.35678 0.72530 1.00000
N2 N 0.35678 0.05335 0.22530 1.00000
