ZnH12N4(ClO4)2

Alexandria ALEX

Alex-ID: agm005236403 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula

ZnH12N4(ClO4)2

Alex-ID

agm005236403

Elements

Sites

Space group

F-43m (#216)

Crystal system

cubic

Volume

284.24

Å³

Cell a

7.3802

Cell b

7.3802

Cell c

7.3802

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnH12N4(ClO4)2

1.00 · 3.7%

12.00 · 44.4%

4.00 · 14.8%

2.00 · 7.4%

8.00 · 29.6%

Energy & Stability

Energy above hull

0.4621

eV/atom

Formation energy

-0.7430

eV/atom

Corrected total energy

-134.1986

Raw total energy

-128.5802

Electronic Structure

Indirect band gap

4.2858

Direct band gap

4.3025

DOS at Fermi level

0.0000

Total magnetisation

0.2115

μB

Additional Information

Prototype ID

AB2C4D8E12_6_spg216

Decomposition

H7NO6 N2O Zn(NCl)2 H2O

Computed at

2023-05-10 23:11:57.184283

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: agm005236403).

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 agm005236403
data_agm005236403
_cell_length_a     7.38017
_cell_length_b     7.38017
_cell_length_c     7.38017
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       284.23922
_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 0.00000 0.00000 1.00000
  H1 H 0.60138 0.20790 0.98283 1.00000
  H2 H 0.98283 0.20790 0.20790 1.00000
  H3 H 0.98283 0.60138 0.20790 1.00000
  H4 H 0.20790 0.20790 0.60138 1.00000
  H5 H 0.20790 0.98283 0.60138 1.00000
  H6 H 0.20790 0.60138 0.20790 1.00000
  H7 H 0.20790 0.98283 0.20790 1.00000
  H8 H 0.60138 0.98283 0.20790 1.00000
  H9 H 0.20790 0.20790 0.98283 1.00000
  H10 H 0.20790 0.60138 0.98283 1.00000
  H11 H 0.60138 0.20790 0.20790 1.00000
  H12 H 0.98283 0.20790 0.60138 1.00000
  N1 N 0.66104 0.11299 0.11299 1.00000
  N2 N 0.11299 0.66104 0.11299 1.00000
  N3 N 0.11299 0.11299 0.11299 1.00000
  N4 N 0.11299 0.11299 0.66104 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.83092 0.83092 0.83092 1.00000
  O2 O 0.83092 0.50723 0.83092 1.00000
  O3 O 0.50723 0.83092 0.83092 1.00000
  O4 O 0.83092 0.83092 0.50723 1.00000
  O5 O 0.41899 0.41899 0.74303 1.00000
  O6 O 0.41899 0.41899 0.41899 1.00000
  O7 O 0.41899 0.74303 0.41899 1.00000
  O8 O 0.74303 0.41899 0.41899 1.00000

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