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AgH12C6N5O3

Alexandria ALEX

Alex-ID: agm005240277 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AgH12C6N5O3
Alex-ID
agm005240277
Elements
5
Sites
108
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
995.25
ų
Cell a
6.6544
Å
Cell b
10.5286
Å
Cell c
14.2053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH12C6N5O3
Ag
4.00 · 3.7%
H
48.00 · 44.4%
C
24.00 · 22.2%
N
20.00 · 18.5%
O
12.00 · 11.1%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-640.5488
eV
Raw total energy
-632.1213
eV

Electronic Structure

Indirect band gap
2.8769
eV
Direct band gap
2.8996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5D6E12_0_spg33

Decomposition

H4CN2O H6C(NO)2 H3N Ag C

Computed at

2023-06-10 05:44:46.034154

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: agm005240277).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005240277
data_agm005240277
_cell_length_a     6.65444
_cell_length_b     10.52860
_cell_length_c     14.20529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       995.25028
_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 0.36939 0.98290 0.79614 1.00000
  Ag2 Ag 0.86939 0.01710 0.20386 1.00000
  Ag3 Ag 0.86939 0.48290 0.70386 1.00000
  Ag4 Ag 0.36939 0.51710 0.29614 1.00000
  H1 H 0.18377 0.06611 0.58623 1.00000
  H2 H 0.73464 0.24177 0.05179 1.00000
  H3 H 0.05571 0.73894 0.80439 1.00000
  H4 H 0.68325 0.73879 0.80426 1.00000
  H5 H 0.68377 0.56611 0.91377 1.00000
  H6 H 0.68325 0.76121 0.30426 1.00000
  H7 H 0.23464 0.75823 0.94821 1.00000
  H8 H 0.05538 0.56628 0.91397 1.00000
  H9 H 0.86926 0.90481 0.75873 1.00000
  H10 H 0.55571 0.26106 0.19561 1.00000
  H11 H 0.68377 0.93389 0.41377 1.00000
  H12 H 0.86926 0.59519 0.25873 1.00000
  H13 H 0.18479 0.72488 0.69391 1.00000
  H14 H 0.68479 0.27512 0.30609 1.00000
  H15 H 0.04697 0.57668 0.11258 1.00000
  H16 H 0.00482 0.25818 0.55188 1.00000
  H17 H 0.86920 0.46927 0.34255 1.00000
  H18 H 0.55538 0.43372 0.08603 1.00000
  H19 H 0.19185 0.07660 0.38757 1.00000
  H20 H 0.18377 0.43389 0.08623 1.00000
  H21 H 0.36920 0.96927 0.15745 1.00000
  H22 H 0.69185 0.92340 0.61243 1.00000
  H23 H 0.36926 0.09519 0.24127 1.00000
  H24 H 0.36920 0.53073 0.65745 1.00000
  H25 H 0.86920 0.03073 0.84255 1.00000
  H26 H 0.55395 0.72484 0.69382 1.00000
  H27 H 0.23464 0.74177 0.44821 1.00000
  H28 H 0.36926 0.40481 0.74127 1.00000
  H29 H 0.18325 0.23879 0.69574 1.00000
  H30 H 0.54697 0.07668 0.38742 1.00000
  H31 H 0.04697 0.92332 0.61258 1.00000
  H32 H 0.73464 0.25823 0.55179 1.00000
  H33 H 0.55538 0.06628 0.58603 1.00000
  H34 H 0.69185 0.57660 0.11243 1.00000
  H35 H 0.55395 0.77516 0.19382 1.00000
  H36 H 0.19185 0.42340 0.88757 1.00000
  H37 H 0.54697 0.42332 0.88742 1.00000
  H38 H 0.50482 0.74182 0.44812 1.00000
  H39 H 0.05571 0.76106 0.30439 1.00000
  H40 H 0.18325 0.26121 0.19574 1.00000
  H41 H 0.55571 0.23894 0.69561 1.00000
  H42 H 0.50482 0.75818 0.94812 1.00000
  H43 H 0.00482 0.24182 0.05188 1.00000
  H44 H 0.05395 0.27516 0.30618 1.00000
  H45 H 0.68479 0.22488 0.80609 1.00000
  H46 H 0.05395 0.22484 0.80618 1.00000
  H47 H 0.05538 0.93372 0.41397 1.00000
  H48 H 0.18479 0.77512 0.19391 1.00000
  C1 C 0.36928 0.99173 0.23299 1.00000
  C2 C 0.36928 0.50827 0.73299 1.00000
  C3 C 0.86965 0.28172 0.08473 1.00000
  C4 C 0.86965 0.21828 0.58473 1.00000
  C5 C 0.36965 0.71828 0.91527 1.00000
  C6 C 0.19036 0.97268 0.38015 1.00000
  C7 C 0.18844 0.80011 0.26891 1.00000
  C8 C 0.68844 0.19989 0.73109 1.00000
  C9 C 0.05041 0.19983 0.73118 1.00000
  C10 C 0.54862 0.52724 0.88004 1.00000
  C11 C 0.86928 0.49173 0.26701 1.00000
  C12 C 0.69036 0.47268 0.11985 1.00000
  C13 C 0.04862 0.02724 0.61996 1.00000
  C14 C 0.69036 0.02732 0.61985 1.00000
  C15 C 0.68844 0.30011 0.23109 1.00000
  C16 C 0.55041 0.69983 0.76882 1.00000
  C17 C 0.55041 0.80017 0.26882 1.00000
  C18 C 0.04862 0.47276 0.11996 1.00000
  C19 C 0.36965 0.78172 0.41527 1.00000
  C20 C 0.19036 0.52732 0.88015 1.00000
  C21 C 0.18844 0.69989 0.76891 1.00000
  C22 C 0.86928 0.00827 0.76701 1.00000
  C23 C 0.54862 0.97276 0.38004 1.00000
  C24 C 0.05041 0.30017 0.23118 1.00000
  N1 N 0.68438 0.05960 0.72232 1.00000
  N2 N 0.36959 0.57972 0.92583 1.00000
  N3 N 0.86959 0.42028 0.07417 1.00000
  N4 N 0.87006 0.63505 0.52204 1.00000
  N5 N 0.05436 0.05954 0.72244 1.00000
  N6 N 0.55436 0.94046 0.27756 1.00000
  N7 N 0.87006 0.86495 0.02204 1.00000
  N8 N 0.18438 0.94040 0.27768 1.00000
  N9 N 0.68438 0.44040 0.22232 1.00000
  N10 N 0.86950 0.24422 0.18647 1.00000
  N11 N 0.86950 0.25578 0.68647 1.00000
  N12 N 0.55436 0.55954 0.77756 1.00000
  N13 N 0.36950 0.74422 0.31353 1.00000
  N14 N 0.36959 0.92028 0.42583 1.00000
  N15 N 0.05436 0.44046 0.22244 1.00000
  N16 N 0.36950 0.75578 0.81353 1.00000
  N17 N 0.86959 0.07972 0.57417 1.00000
  N18 N 0.37006 0.36495 0.47796 1.00000
  N19 N 0.18438 0.55960 0.77768 1.00000
  N20 N 0.37006 0.13505 0.97796 1.00000
  O1 O 0.36906 0.30926 0.39762 1.00000
  O2 O 0.37108 0.01494 0.98135 1.00000
  O3 O 0.87108 0.98506 0.01865 1.00000
  O4 O 0.37003 0.29890 0.55242 1.00000
  O5 O 0.87003 0.79890 0.94758 1.00000
  O6 O 0.86906 0.80926 0.10238 1.00000
  O7 O 0.87003 0.70110 0.44758 1.00000
  O8 O 0.37003 0.20110 0.05242 1.00000
  O9 O 0.86906 0.69074 0.60238 1.00000
  O10 O 0.87108 0.51494 0.51865 1.00000
  O11 O 0.36906 0.19074 0.89762 1.00000
  O12 O 0.37108 0.48506 0.48135 1.00000
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