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ZnH6I3NO

Alexandria ALEX

Alex-ID: agm007377571 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
ZnH6I3NO
Alex-ID
agm007377571
Elements
5
Sites
24
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
517.11
ų
Cell a
7.8390
Å
Cell b
7.8390
Å
Cell c
8.5119
Å
α angle
89.88
°
β angle
89.88
°
γ angle
81.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH6I3NO
Zn
2.00 · 8.3%
H
12.00 · 50.0%
I
6.00 · 25.0%
N
2.00 · 8.3%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.7990
eV/atom
Corrected total energy
-95.7323
eV
Raw total energy
-94.3277
eV

Electronic Structure

Indirect band gap
2.5807
eV
Direct band gap
2.5807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_16_spg9

Decomposition

H2O ZnI2 H4IN

Computed at

2024-04-22 09:34:34.404468

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: agm007377571).

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 agm007377571
data_agm007377571
_cell_length_a     7.83902
_cell_length_b     7.83902
_cell_length_c     8.51189
_cell_angle_alpha  89.87844
_cell_angle_beta   89.87844
_cell_angle_gamma  81.35008
_cell_volume       517.10655
_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 0.47651 0.41008 0.79821 1.00000
  Zn2 Zn 0.41008 0.47651 0.29821 1.00000
  H1 H 0.14812 0.95094 0.69734 1.00000
  H2 H 0.95094 0.14812 0.19734 1.00000
  H3 H 0.14842 0.95014 0.89671 1.00000
  H4 H 0.95014 0.14842 0.39671 1.00000
  H5 H 0.33819 0.95550 0.79659 1.00000
  H6 H 0.95550 0.33819 0.29659 1.00000
  H7 H 0.24122 0.77517 0.79657 1.00000
  H8 H 0.77517 0.24122 0.29657 1.00000
  H9 H 0.99504 0.87224 0.49205 1.00000
  H10 H 0.87224 0.99504 0.99205 1.00000
  H11 H 0.87101 0.99712 0.60426 1.00000
  H12 H 0.99712 0.87101 0.10426 1.00000
  I1 I 0.58304 0.58300 0.54769 1.00000
  I2 I 0.58300 0.58304 0.04769 1.00000
  I3 I 0.62750 0.08544 0.79885 1.00000
  I4 I 0.08544 0.62750 0.29885 1.00000
  I5 I 0.14479 0.44422 0.79891 1.00000
  I6 I 0.44422 0.14479 0.29891 1.00000
  N1 N 0.22124 0.90880 0.79677 1.00000
  N2 N 0.90880 0.22124 0.29677 1.00000
  O1 O 0.98281 0.98426 0.54774 1.00000
  O2 O 0.98426 0.98281 0.04774 1.00000
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