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ZnH2

Alexandria ALEX

Alex-ID: agm079248679 · Space group: P1 (#1)

Basic Information

Formula
ZnH2
Alex-ID
agm079248679
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.74
ų
Cell a
6.2799
Å
Cell b
6.3012
Å
Cell c
6.2820
Å
α angle
109.05
°
β angle
106.15
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH2
Zn
6.00 · 33.3%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
0.0653
eV/atom
Corrected total energy
-45.3706
eV
Raw total energy
-45.3706
eV

Electronic Structure

Indirect band gap
2.5421
eV
Direct band gap
2.8161
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2167_spg199

Decomposition

ZnH2

Computed at

2025-05-27 15:43:58

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: agm079248679).

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 agm079248679
data_agm079248679
_cell_length_a     6.27992
_cell_length_b     6.30120
_cell_length_c     6.28196
_cell_angle_alpha  109.05254
_cell_angle_beta   106.15035
_cell_angle_gamma  105.31071
_cell_volume       207.74085
_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 0.39768 0.31938 0.09218 1.00000
  Zn2 Zn 0.67605 0.60130 0.89432 1.00000
  Zn3 Zn 0.04075 0.34587 0.28203 1.00000
  Zn4 Zn 0.01042 0.81199 0.71994 1.00000
  Zn5 Zn 0.62254 0.94377 0.72435 1.00000
  Zn6 Zn 0.39702 0.15769 0.45618 1.00000
  H1 H 0.97308 0.75994 0.96213 1.00000
  H2 H 0.51159 0.17858 0.25053 1.00000
  H3 H 0.01584 0.56829 0.50474 1.00000
  H4 H 0.48368 0.72233 0.79621 1.00000
  H5 H 0.65789 0.34602 0.69298 1.00000
  H6 H 0.38174 0.89980 0.48092 1.00000
  H7 H 0.23523 0.47748 0.17928 1.00000
  H8 H 0.24978 0.07445 0.81849 1.00000
  H9 H 0.63253 0.55425 0.12733 1.00000
  H10 H 0.79591 0.88590 0.56978 1.00000
  H11 H 0.78670 0.17313 0.01921 1.00000
  H12 H 0.13156 0.17982 0.42942 1.00000
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