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Zn3H9I2

Alexandria ALEX

Alex-ID: agm006194476 · Space group: P1 (#1)

Basic Information

Formula
Zn3H9I2
Alex-ID
agm006194476
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.19
ų
Cell a
14.8923
Å
Cell b
3.4994
Å
Cell c
22.5698
Å
α angle
122.63
°
β angle
36.26
°
γ angle
151.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3H9I2
I
2.00 · 14.3%
Zn
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.0214
eV/atom
Corrected total energy
-36.3924
eV
Raw total energy
-36.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_581_spg1

Decomposition

H9I ZnH2 ZnI2

Computed at

2024-02-07 09:13:40

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: agm006194476).

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 agm006194476
data_agm006194476
_cell_length_a     14.89229
_cell_length_b     3.49940
_cell_length_c     22.56984
_cell_angle_alpha  122.63330
_cell_angle_beta   36.25520
_cell_angle_gamma  151.92232
_cell_volume       257.19395
_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
  I1 I 0.57979 0.49531 0.79577 1.00000
  I2 I 0.79549 0.93362 0.19337 1.00000
  Zn1 Zn 0.10292 0.00900 0.38478 1.00000
  Zn2 Zn 0.90125 0.73606 0.02401 1.00000
  Zn3 Zn 0.81068 0.65553 0.59362 1.00000
  H1 H 0.45989 0.02157 0.48162 1.00000
  H2 H 0.53473 0.07914 0.42211 1.00000
  H3 H 0.72492 0.73641 0.90628 1.00000
  H4 H 0.22350 0.17837 0.67351 1.00000
  H5 H 0.86283 0.25044 0.56492 1.00000
  H6 H 0.03607 0.25601 0.38347 1.00000
  H7 H 0.41846 0.70464 0.61599 1.00000
  H8 H 0.79782 0.88889 0.03447 1.00000
  H9 H 0.75165 0.05502 0.92608 1.00000
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