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Zn2H5

Alexandria ALEX

Alex-ID: agm007355355 · Space group: C2/c (#15)

Basic Information

Formula
Zn2H5
Alex-ID
agm007355355
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
165.61
ų
Cell a
4.8673
Å
Cell b
4.9082
Å
Cell c
8.0936
Å
α angle
98.30
°
β angle
90.00
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H5
Zn
4.00 · 28.6%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2426
eV/atom
Formation energy
0.2070
eV/atom
Corrected total energy
-34.6128
eV
Raw total energy
-34.6128
eV

Electronic Structure

Indirect band gap
0.6163
eV
Direct band gap
0.6163
eV
DOS at Fermi level
-0.0652
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5_636_spg15

Decomposition

ZnH2 H2

Computed at

2024-02-10 15:15:51

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: agm007355355).

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 agm007355355
data_agm007355355
_cell_length_a     4.86734
_cell_length_b     4.90820
_cell_length_c     8.09356
_cell_angle_alpha  98.30025
_cell_angle_beta   90.00349
_cell_angle_gamma  119.70617
_cell_volume       165.60632
_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 0.20403 0.00007 0.73817 1.00000
  Zn2 Zn 0.79661 0.00124 0.23818 1.00000
  Zn3 Zn 0.19956 0.99775 0.04700 1.00000
  Zn4 Zn 0.79816 0.99761 0.54699 1.00000
  H1 H 0.85764 0.71686 0.11888 1.00000
  H2 H 0.64855 0.71659 0.36741 1.00000
  H3 H 0.85851 0.71620 0.61891 1.00000
  H4 H 0.50475 0.00358 0.64465 1.00000
  H5 H 0.13741 0.28246 0.16542 1.00000
  H6 H 0.06793 0.71604 0.86757 1.00000
  H7 H 0.49873 0.00468 0.14532 1.00000
  H8 H 0.93821 0.28278 0.41815 1.00000
  H9 H 0.14486 0.28188 0.66550 1.00000
  H10 H 0.34504 0.28226 0.91783 1.00000
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