AgH9C2(NO)2
Alexandria ALEXAlex-ID: agm005233072 · Space group: P2_1/c (#14)
Basic Information
Formula
AgH9C2(NO)2
Alex-ID
agm005233072
Elements
5
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
610.37
ų
Cell a
6.2394
Å
Cell b
8.1867
Å
Cell c
12.4780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.74
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgH9C2(NO)2
Ag
4.00 · 6.3%
H
36.00 · 56.3%
C
8.00 · 12.5%
N
8.00 · 12.5%
O
8.00 · 12.5%
Energy & Stability
Energy above hull
0.0751
eV/atom
Formation energy
-0.6880
eV/atom
Corrected total energy
-349.1463
eV
Raw total energy
-343.5280
eV
Electronic Structure
Indirect band gap
3.2816
eV
Direct band gap
3.2816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D2E9_15_spg14
Decomposition
H5NO H6C(NO)2 Ag C
Computed at
2024-10-05 14:45:01
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: agm005233072).
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 agm005233072
data_agm005233072
_cell_length_a 6.23945
_cell_length_b 8.18666
_cell_length_c 12.47796
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.73780
_cell_volume 610.37294
_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 0.28292 0.13125 0.27151 1.00000
Ag2 Ag 0.21708 0.86875 0.77151 1.00000
Ag3 Ag 0.71708 0.86875 0.72849 1.00000
Ag4 Ag 0.78292 0.13125 0.22849 1.00000
H1 H 0.33492 0.41591 0.39650 1.00000
H2 H 0.16508 0.58409 0.89650 1.00000
H3 H 0.66508 0.58409 0.60350 1.00000
H4 H 0.83492 0.41591 0.10350 1.00000
H5 H 0.45428 0.28681 0.45941 1.00000
H6 H 0.04572 0.71319 0.95941 1.00000
H7 H 0.54572 0.71319 0.54059 1.00000
H8 H 0.95428 0.28681 0.04059 1.00000
H9 H 0.17942 0.24522 0.45928 1.00000
H10 H 0.32058 0.75478 0.95928 1.00000
H11 H 0.82058 0.75478 0.54072 1.00000
H12 H 0.67942 0.24522 0.04072 1.00000
H13 H 0.26155 0.05256 0.06266 1.00000
H14 H 0.23845 0.94744 0.56266 1.00000
H15 H 0.73845 0.94744 0.93734 1.00000
H16 H 0.76155 0.05256 0.43734 1.00000
H17 H 0.35980 0.91242 0.12371 1.00000
H18 H 0.14020 0.08758 0.62371 1.00000
H19 H 0.64020 0.08758 0.87629 1.00000
H20 H 0.85980 0.91242 0.37629 1.00000
H21 H 0.08634 0.88559 0.12493 1.00000
H22 H 0.41366 0.11441 0.62493 1.00000
H23 H 0.91366 0.11441 0.87507 1.00000
H24 H 0.58634 0.88559 0.37507 1.00000
H25 H 0.79694 0.54623 0.38475 1.00000
H26 H 0.70306 0.45377 0.88475 1.00000
H27 H 0.20306 0.45377 0.61525 1.00000
H28 H 0.29694 0.54623 0.11525 1.00000
H29 H 0.99106 0.43804 0.33814 1.00000
H30 H 0.50894 0.56196 0.83814 1.00000
H31 H 0.00894 0.56196 0.66186 1.00000
H32 H 0.49106 0.43804 0.16186 1.00000
H33 H 0.94630 0.61063 0.26400 1.00000
H34 H 0.55370 0.38937 0.76400 1.00000
H35 H 0.05370 0.38937 0.73600 1.00000
H36 H 0.44630 0.61063 0.23600 1.00000
C1 C 0.14427 0.69132 0.40559 1.00000
C2 C 0.35573 0.30868 0.90559 1.00000
C3 C 0.85573 0.30868 0.59441 1.00000
C4 C 0.64427 0.69132 0.09441 1.00000
C5 C 0.95896 0.56246 0.34547 1.00000
C6 C 0.54104 0.43754 0.84547 1.00000
C7 C 0.04104 0.43754 0.65453 1.00000
C8 C 0.45896 0.56246 0.15453 1.00000
N1 N 0.31980 0.28890 0.41171 1.00000
N2 N 0.18020 0.71110 0.91171 1.00000
N3 N 0.68020 0.71110 0.58829 1.00000
N4 N 0.81980 0.28890 0.08829 1.00000
N5 N 0.23979 0.97635 0.13071 1.00000
N6 N 0.26021 0.02365 0.63071 1.00000
N7 N 0.76021 0.02365 0.86929 1.00000
N8 N 0.73979 0.97635 0.36929 1.00000
O1 O 0.09661 0.82131 0.44434 1.00000
O2 O 0.40339 0.17869 0.94434 1.00000
O3 O 0.90339 0.17869 0.55566 1.00000
O4 O 0.59661 0.82131 0.05566 1.00000
O5 O 0.33640 0.66642 0.41229 1.00000
O6 O 0.16360 0.33358 0.91229 1.00000
O7 O 0.66360 0.33358 0.58771 1.00000
O8 O 0.83640 0.66642 0.08771 1.00000
