AgH6C4(NO)2
Alexandria ALEXAlex-ID: agm006229963 · Space group: P2/c (#13)
Basic Information
Formula
AgH6C4(NO)2
Alex-ID
agm006229963
Elements
5
Sites
60
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
576.09
ų
Cell a
6.9763
Å
Cell b
6.4409
Å
Cell c
12.8568
Å
α angle
85.72
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgH6C4(NO)2
Ag
4.00 · 6.7%
H
24.00 · 40.0%
C
16.00 · 26.7%
N
8.00 · 13.3%
O
8.00 · 13.3%
Energy & Stability
Energy above hull
0.2753
eV/atom
Formation energy
-0.4350
eV/atom
Corrected total energy
-366.1279
eV
Raw total energy
-360.5096
eV
Electronic Structure
Indirect band gap
2.3122
eV
Direct band gap
2.3315
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D4E6_10_spg13
Decomposition
H6C(NO)2 Ag C
Computed at
2024-11-06 13:51:39
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: agm006229963).
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 agm006229963
data_agm006229963
_cell_length_a 6.97630
_cell_length_b 6.44087
_cell_length_c 12.85676
_cell_angle_alpha 85.72443
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 576.09112
_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 0.00000 0.00000 0.50000 1.00000
Ag2 Ag 0.00000 0.00000 0.00000 1.00000
Ag3 Ag 0.29417 0.50000 0.75000 1.00000
Ag4 Ag 0.70583 0.50000 0.25000 1.00000
H1 H 0.95787 0.13933 0.74964 1.00000
H2 H 0.95787 0.86067 0.75036 1.00000
H3 H 0.04213 0.86067 0.25036 1.00000
H4 H 0.04213 0.13933 0.24964 1.00000
H5 H 0.53228 0.21051 0.58628 1.00000
H6 H 0.53228 0.78949 0.91372 1.00000
H7 H 0.46772 0.78949 0.41372 1.00000
H8 H 0.46772 0.21051 0.08628 1.00000
H9 H 0.71693 0.33712 0.65499 1.00000
H10 H 0.71693 0.66288 0.84501 1.00000
H11 H 0.28307 0.66288 0.34501 1.00000
H12 H 0.28307 0.33712 0.15499 1.00000
H13 H 0.71811 0.68932 0.65654 1.00000
H14 H 0.71811 0.31068 0.84346 1.00000
H15 H 0.28189 0.31068 0.34346 1.00000
H16 H 0.28189 0.68932 0.15654 1.00000
H17 H 0.53347 0.83433 0.58715 1.00000
H18 H 0.53347 0.16567 0.91285 1.00000
H19 H 0.46653 0.16567 0.41285 1.00000
H20 H 0.46653 0.83433 0.08715 1.00000
H21 H 0.29074 0.01073 0.68001 1.00000
H22 H 0.29074 0.98927 0.81999 1.00000
H23 H 0.70926 0.98927 0.31999 1.00000
H24 H 0.70926 0.01073 0.18001 1.00000
C1 C 0.86710 0.00000 0.75000 1.00000
C2 C 0.13290 0.00000 0.25000 1.00000
C3 C 0.62500 0.19859 0.65553 1.00000
C4 C 0.62500 0.80141 0.84447 1.00000
C5 C 0.37500 0.80141 0.34447 1.00000
C6 C 0.37500 0.19859 0.15553 1.00000
C7 C 0.62524 0.82687 0.65676 1.00000
C8 C 0.62524 0.17313 0.84324 1.00000
C9 C 0.37476 0.17313 0.34324 1.00000
C10 C 0.37476 0.82687 0.15676 1.00000
C11 C 0.38130 0.00000 0.75000 1.00000
C12 C 0.61870 0.00000 0.25000 1.00000
C13 C 0.06826 0.48214 0.54870 1.00000
C14 C 0.06826 0.51786 0.95130 1.00000
C15 C 0.93174 0.51786 0.45130 1.00000
C16 C 0.93174 0.48214 0.04870 1.00000
N1 N 0.74801 0.01301 0.65437 1.00000
N2 N 0.74801 0.98699 0.84563 1.00000
N3 N 0.25199 0.98699 0.34563 1.00000
N4 N 0.25199 0.01301 0.15437 1.00000
N5 N 0.50058 0.19100 0.74948 1.00000
N6 N 0.50058 0.80900 0.75052 1.00000
N7 N 0.49942 0.80900 0.25052 1.00000
N8 N 0.49942 0.19100 0.24948 1.00000
O1 O 0.10193 0.63843 0.60107 1.00000
O2 O 0.10193 0.36157 0.89893 1.00000
O3 O 0.89807 0.36157 0.39893 1.00000
O4 O 0.89807 0.63843 0.10107 1.00000
O5 O 0.86353 0.69834 0.42993 1.00000
O6 O 0.86353 0.30166 0.07007 1.00000
O7 O 0.13647 0.30166 0.57007 1.00000
O8 O 0.13647 0.69834 0.92993 1.00000
