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ZnH3I3O

Alexandria ALEX

Alex-ID: agm079833702 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
ZnH3I3O
Alex-ID
agm079833702
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,120.46
ų
Cell a
10.3864
Å
Cell b
10.3864
Å
Cell c
10.3864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH3I3O
Zn
4.00 · 12.5%
H
12.00 · 37.5%
I
12.00 · 37.5%
O
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.7365
eV/atom
Corrected total energy
-105.9914
eV
Raw total energy
-103.1822
eV

Electronic Structure

Indirect band gap
3.2949
eV
Direct band gap
3.3085
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3D3_128_spg198

Decomposition

H3IO ZnI2

Computed at

2025-02-05 09:23:10

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: agm079833702).

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 agm079833702
data_agm079833702
_cell_length_a     10.38642
_cell_length_b     10.38642
_cell_length_c     10.38642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1120.46199
_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 0.78859 0.78859 0.78859 1.00000
  Zn2 Zn 0.71141 0.21141 0.28859 1.00000
  Zn3 Zn 0.21141 0.28859 0.71141 1.00000
  Zn4 Zn 0.28859 0.71141 0.21141 1.00000
  H1 H 0.89947 0.67183 0.45772 1.00000
  H2 H 0.60053 0.32817 0.95772 1.00000
  H3 H 0.10053 0.17183 0.04228 1.00000
  H4 H 0.39947 0.82817 0.54228 1.00000
  H5 H 0.45772 0.89947 0.67183 1.00000
  H6 H 0.95772 0.60053 0.32817 1.00000
  H7 H 0.04228 0.10053 0.17183 1.00000
  H8 H 0.54228 0.39947 0.82817 1.00000
  H9 H 0.67183 0.45772 0.89947 1.00000
  H10 H 0.32817 0.95772 0.60053 1.00000
  H11 H 0.17183 0.04228 0.10053 1.00000
  H12 H 0.82817 0.54228 0.39947 1.00000
  I1 I 0.48524 0.75589 0.35152 1.00000
  I2 I 0.01476 0.24411 0.85152 1.00000
  I3 I 0.51476 0.25589 0.14848 1.00000
  I4 I 0.98524 0.74411 0.64848 1.00000
  I5 I 0.35152 0.48524 0.75589 1.00000
  I6 I 0.85152 0.01476 0.24411 1.00000
  I7 I 0.14848 0.51476 0.25589 1.00000
  I8 I 0.64848 0.98524 0.74411 1.00000
  I9 I 0.75589 0.35152 0.48524 1.00000
  I10 I 0.24411 0.85152 0.01476 1.00000
  I11 I 0.25589 0.14848 0.51476 1.00000
  I12 I 0.74411 0.64848 0.98524 1.00000
  O1 O 0.12682 0.12682 0.12682 1.00000
  O2 O 0.37318 0.87318 0.62682 1.00000
  O3 O 0.87318 0.62682 0.37318 1.00000
  O4 O 0.62682 0.37318 0.87318 1.00000
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