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ZnH2I

Alexandria ALEX

Alex-ID: agm005707283 · Space group: P2/m (#10)

Basic Information

Formula
ZnH2I
Alex-ID
agm005707283
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
150.27
ų
Cell a
2.9848
Å
Cell b
6.2679
Å
Cell c
10.2872
Å
α angle
76.36
°
β angle
54.64
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH2I
Zn
2.00 · 25.0%
H
4.00 · 50.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3535
eV/atom
Formation energy
0.1110
eV/atom
Corrected total energy
-17.7279
eV
Raw total energy
-17.7279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
2.4608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8849_spg10

Decomposition

H9I ZnH2 ZnI2

Computed at

2023-07-09 23:39:13.038360

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: agm005707283).

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 agm005707283
data_agm005707283
_cell_length_a     2.98480
_cell_length_b     6.26791
_cell_length_c     10.28718
_cell_angle_alpha  76.36367
_cell_angle_beta   54.64495
_cell_angle_gamma  89.99007
_cell_volume       150.26944
_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 0.81128 0.59316 0.84402 1.00000
  Zn2 Zn 0.18872 0.40684 0.15598 1.00000
  H1 H 0.45915 0.68591 0.02031 1.00000
  H2 H 0.48742 0.37389 0.25697 1.00000
  H3 H 0.51258 0.62611 0.74303 1.00000
  H4 H 0.54085 0.31409 0.97969 1.00000
  I1 I 0.87233 0.86147 0.31413 1.00000
  I2 I 0.12767 0.13853 0.68587 1.00000
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