ZnH8C3(NO3)2

Alexandria ALEX

Alex-ID: agm005290259 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula

ZnH8C3(NO3)2

Alex-ID

agm005290259

Elements

Sites

Space group

Pna2_1 (#33)

Crystal system

orthorhombic

Volume

812.47

Å³

Cell a

7.7503

Cell b

8.9745

Cell c

11.6809

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnH8C3(NO3)2

4.00 · 5.0%

32.00 · 40.0%

12.00 · 15.0%

8.00 · 10.0%

24.00 · 30.0%

Energy & Stability

Energy above hull

0.1671

eV/atom

Formation energy

-1.0451

eV/atom

Corrected total energy

-485.6973

Raw total energy

-468.8423

Electronic Structure

Indirect band gap

4.4713

Direct band gap

4.5044

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6E8_2_spg33

Decomposition

ZnH3CNO3 H5CNO3 C

Computed at

2024-10-05 13:20:36

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: agm005290259).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290259
data_agm005290259
_cell_length_a     7.75032
_cell_length_b     8.97451
_cell_length_c     11.68092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       812.47027
_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 0.99899 0.96055 0.88788 1.00000
  Zn2 Zn 0.00101 0.03945 0.38788 1.00000
  Zn3 Zn 0.49899 0.53945 0.38788 1.00000
  Zn4 Zn 0.50101 0.46055 0.88788 1.00000
  H1 H 0.68091 0.16125 0.89878 1.00000
  H2 H 0.31909 0.83875 0.39878 1.00000
  H3 H 0.18091 0.33875 0.39878 1.00000
  H4 H 0.81909 0.66125 0.89878 1.00000
  H5 H 0.22447 0.23225 0.83944 1.00000
  H6 H 0.77553 0.76775 0.33944 1.00000
  H7 H 0.72447 0.26775 0.33944 1.00000
  H8 H 0.27553 0.73225 0.83944 1.00000
  H9 H 0.92089 0.96486 0.63988 1.00000
  H10 H 0.07911 0.03514 0.13988 1.00000
  H11 H 0.42089 0.53514 0.13988 1.00000
  H12 H 0.57911 0.46486 0.63988 1.00000
  H13 H 0.12945 0.41507 0.69448 1.00000
  H14 H 0.87055 0.58493 0.19448 1.00000
  H15 H 0.62945 0.08493 0.19448 1.00000
  H16 H 0.37055 0.91507 0.69448 1.00000
  H17 H 0.91224 0.40976 0.72355 1.00000
  H18 H 0.08776 0.59024 0.22355 1.00000
  H19 H 0.41224 0.09024 0.22355 1.00000
  H20 H 0.58776 0.90976 0.72355 1.00000
  H21 H 0.98572 0.34031 0.59742 1.00000
  H22 H 0.01428 0.65969 0.09742 1.00000
  H23 H 0.48572 0.15969 0.09742 1.00000
  H24 H 0.51428 0.84031 0.59742 1.00000
  H25 H 0.10438 0.58417 0.56542 1.00000
  H26 H 0.89562 0.41583 0.06542 1.00000
  H27 H 0.60438 0.91583 0.06542 1.00000
  H28 H 0.39562 0.08417 0.56542 1.00000
  H29 H 0.89351 0.56166 0.55035 1.00000
  H30 H 0.10649 0.43834 0.05035 1.00000
  H31 H 0.39351 0.93834 0.05035 1.00000
  H32 H 0.60649 0.06166 0.55035 1.00000
  C1 C 0.77414 0.22757 0.84870 1.00000
  C2 C 0.22586 0.77243 0.34870 1.00000
  C3 C 0.27414 0.27243 0.34870 1.00000
  C4 C 0.72586 0.72757 0.84870 1.00000
  C5 C 0.28623 0.18401 0.91603 1.00000
  C6 C 0.71377 0.81599 0.41603 1.00000
  C7 C 0.78623 0.31599 0.41603 1.00000
  C8 C 0.21377 0.68401 0.91603 1.00000
  C9 C 0.06320 0.96613 0.63746 1.00000
  C10 C 0.93680 0.03387 0.13746 1.00000
  C11 C 0.56320 0.53387 0.13746 1.00000
  C12 C 0.43680 0.46613 0.63746 1.00000
  N1 N 0.00496 0.42343 0.65925 1.00000
  N2 N 0.99504 0.57657 0.15925 1.00000
  N3 N 0.50496 0.07657 0.15925 1.00000
  N4 N 0.49504 0.92343 0.65925 1.00000
  N5 N 0.99079 0.57142 0.61002 1.00000
  N6 N 0.00921 0.42858 0.11002 1.00000
  N7 N 0.49079 0.92858 0.11002 1.00000
  N8 N 0.50921 0.07142 0.61002 1.00000
  O1 O 0.91692 0.16930 0.82091 1.00000
  O2 O 0.08308 0.83070 0.32091 1.00000
  O3 O 0.41692 0.33070 0.32091 1.00000
  O4 O 0.58308 0.66930 0.82091 1.00000
  O5 O 0.73238 0.36096 0.82210 1.00000
  O6 O 0.26762 0.63904 0.32210 1.00000
  O7 O 0.23238 0.13904 0.32210 1.00000
  O8 O 0.76762 0.86096 0.82210 1.00000
  O9 O 0.22778 0.06238 0.95536 1.00000
  O10 O 0.77222 0.93762 0.45536 1.00000
  O11 O 0.72778 0.43762 0.45536 1.00000
  O12 O 0.27222 0.56238 0.95536 1.00000
  O13 O 0.41311 0.25419 0.96025 1.00000
  O14 O 0.58689 0.74581 0.46025 1.00000
  O15 O 0.91311 0.24581 0.46025 1.00000
  O16 O 0.08689 0.75419 0.96025 1.00000
  O17 O 0.14396 0.93630 0.72996 1.00000
  O18 O 0.85604 0.06370 0.22996 1.00000
  O19 O 0.64396 0.56370 0.22996 1.00000
  O20 O 0.35604 0.43630 0.72996 1.00000
  O21 O 0.13772 0.99677 0.54365 1.00000
  O22 O 0.86228 0.00323 0.04365 1.00000
  O23 O 0.63772 0.50323 0.04365 1.00000
  O24 O 0.36228 0.49677 0.54365 1.00000

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