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ZnH20C4(N5O6)2

Alexandria ALEX

Alex-ID: agm005236027 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
ZnH20C4(N5O6)2
Alex-ID
agm005236027
Elements
5
Sites
94
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
932.10
ų
Cell a
6.6990
Å
Cell b
17.6152
Å
Cell c
9.9633
Å
α angle
90.00
°
β angle
127.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH20C4(N5O6)2
Zn
2.00 · 2.1%
H
40.00 · 42.6%
C
8.00 · 8.5%
N
20.00 · 21.3%
O
24.00 · 25.5%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-0.9380
eV/atom
Corrected total energy
-572.1526
eV
Raw total energy
-555.2976
eV

Electronic Structure

Indirect band gap
3.3698
eV
Direct band gap
3.3711
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D12E20_0_spg14

Decomposition

H6C(NO)2 ZnH3CNO3 H5CNO3 H2O N2

Computed at

2024-10-04 23:17:02

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: agm005236027).

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 agm005236027
data_agm005236027
_cell_length_a     6.69905
_cell_length_b     17.61521
_cell_length_c     9.96325
_cell_angle_alpha  90.00000
_cell_angle_beta   127.55219
_cell_angle_gamma  90.00000
_cell_volume       932.10486
_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
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87768 0.30643 0.83652 1.00000
  H2 H 0.87768 0.19357 0.33652 1.00000
  H3 H 0.12232 0.69357 0.16348 1.00000
  H4 H 0.12232 0.80643 0.66348 1.00000
  H5 H 0.90982 0.27544 0.68488 1.00000
  H6 H 0.90982 0.22456 0.18488 1.00000
  H7 H 0.09018 0.72456 0.31512 1.00000
  H8 H 0.09018 0.77544 0.81512 1.00000
  H9 H 0.91076 0.49859 0.75795 1.00000
  H10 H 0.91076 0.00141 0.25795 1.00000
  H11 H 0.08924 0.50141 0.24205 1.00000
  H12 H 0.08924 0.99859 0.74205 1.00000
  H13 H 0.86615 0.43405 0.87395 1.00000
  H14 H 0.86615 0.06595 0.37395 1.00000
  H15 H 0.13385 0.56595 0.12605 1.00000
  H16 H 0.13385 0.93405 0.62605 1.00000
  H17 H 0.43567 0.39861 0.32830 1.00000
  H18 H 0.43567 0.10139 0.82830 1.00000
  H19 H 0.56433 0.60139 0.67170 1.00000
  H20 H 0.56433 0.89861 0.17170 1.00000
  H21 H 0.49609 0.30708 0.40683 1.00000
  H22 H 0.49609 0.19292 0.90683 1.00000
  H23 H 0.50391 0.69292 0.59317 1.00000
  H24 H 0.50391 0.80708 0.09317 1.00000
  H25 H 0.17388 0.33358 0.58364 1.00000
  H26 H 0.17388 0.16642 0.08364 1.00000
  H27 H 0.82612 0.66642 0.41636 1.00000
  H28 H 0.82612 0.83358 0.91636 1.00000
  H29 H 0.35604 0.26836 0.56171 1.00000
  H30 H 0.35604 0.23164 0.06171 1.00000
  H31 H 0.64396 0.73164 0.43829 1.00000
  H32 H 0.64396 0.76836 0.93829 1.00000
  H33 H 0.37338 0.57379 0.79700 1.00000
  H34 H 0.37338 0.92621 0.29700 1.00000
  H35 H 0.62662 0.42621 0.20300 1.00000
  H36 H 0.62662 0.07379 0.70300 1.00000
  H37 H 0.45635 0.48874 0.80883 1.00000
  H38 H 0.45635 0.01126 0.30883 1.00000
  H39 H 0.54365 0.51126 0.19117 1.00000
  H40 H 0.54365 0.98874 0.69117 1.00000
  C1 C 0.95678 0.38865 0.72837 1.00000
  C2 C 0.95678 0.11135 0.22837 1.00000
  C3 C 0.04322 0.61135 0.27163 1.00000
  C4 C 0.04322 0.88865 0.77163 1.00000
  C5 C 0.27452 0.37177 0.44134 1.00000
  C6 C 0.27452 0.12823 0.94134 1.00000
  C7 C 0.72548 0.62823 0.55866 1.00000
  C8 C 0.72548 0.87177 0.05866 1.00000
  N1 N 0.94336 0.31634 0.76862 1.00000
  N2 N 0.94336 0.18366 0.26862 1.00000
  N3 N 0.05664 0.68366 0.23138 1.00000
  N4 N 0.05664 0.81634 0.73138 1.00000
  N5 N 0.93413 0.44549 0.80797 1.00000
  N6 N 0.93413 0.05451 0.30797 1.00000
  N7 N 0.06587 0.55451 0.19203 1.00000
  N8 N 0.06587 0.94549 0.69203 1.00000
  N9 N 0.38549 0.35427 0.36810 1.00000
  N10 N 0.38549 0.14573 0.86810 1.00000
  N11 N 0.61451 0.64573 0.63190 1.00000
  N12 N 0.61451 0.85427 0.13190 1.00000
  N13 N 0.27387 0.31999 0.53988 1.00000
  N14 N 0.27387 0.18001 0.03988 1.00000
  N15 N 0.72613 0.68001 0.46012 1.00000
  N16 N 0.72613 0.81999 0.96012 1.00000
  N17 N 0.66908 0.15152 0.50934 1.00000
  N18 N 0.66908 0.34848 0.00934 1.00000
  N19 N 0.33092 0.84848 0.49066 1.00000
  N20 N 0.33092 0.65152 0.99066 1.00000
  O1 O 0.00024 0.40063 0.62138 1.00000
  O2 O 0.00024 0.09937 0.12138 1.00000
  O3 O 0.99976 0.59937 0.37862 1.00000
  O4 O 0.99976 0.90063 0.87862 1.00000
  O5 O 0.16734 0.43631 0.41140 1.00000
  O6 O 0.16734 0.06369 0.91140 1.00000
  O7 O 0.83266 0.56369 0.58860 1.00000
  O8 O 0.83266 0.93631 0.08860 1.00000
  O9 O 0.72790 0.20985 0.46502 1.00000
  O10 O 0.72790 0.29015 0.96502 1.00000
  O11 O 0.27210 0.79015 0.53498 1.00000
  O12 O 0.27210 0.70985 0.03498 1.00000
  O13 O 0.59462 0.15949 0.59909 1.00000
  O14 O 0.59462 0.34051 0.09909 1.00000
  O15 O 0.40538 0.84051 0.40091 1.00000
  O16 O 0.40538 0.65949 0.90091 1.00000
  O17 O 0.68787 0.08586 0.46629 1.00000
  O18 O 0.68787 0.41414 0.96629 1.00000
  O19 O 0.31213 0.91414 0.53371 1.00000
  O20 O 0.31213 0.58586 0.03371 1.00000
  O21 O 0.37248 0.53165 0.72974 1.00000
  O22 O 0.37248 0.96835 0.22974 1.00000
  O23 O 0.62752 0.46835 0.27026 1.00000
  O24 O 0.62752 0.03165 0.77026 1.00000
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