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ZnNi8H5

Alexandria ALEX

Alex-ID: agm006115401 · Space group: C2/m (#12)

Basic Information

Formula
ZnNi8H5
Alex-ID
agm006115401
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.11
ų
Cell a
2.5911
Å
Cell b
6.5185
Å
Cell c
6.8202
Å
α angle
102.95
°
β angle
100.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi8H5
Zn
1.00 · 7.1%
Ni
8.00 · 57.1%
H
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.1125
eV/atom
Corrected total energy
-65.3225
eV
Raw total energy
-65.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0494
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

ZnNi3H NiH Ni

Computed at

2023-07-11 11:23:05.481416

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: agm006115401).

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 agm006115401
data_agm006115401
_cell_length_a     2.59106
_cell_length_b     6.51854
_cell_length_c     6.82015
_cell_angle_alpha  102.95177
_cell_angle_beta   100.95022
_cell_angle_gamma  90.00000
_cell_volume       110.10814
_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 0.50001 0.50001 0.00002 1.00000
  Ni1 Ni 0.24220 0.17075 0.48440 1.00000
  Ni2 Ni 0.75780 0.82922 0.51559 1.00000
  Ni3 Ni 0.16471 0.50053 0.32943 1.00000
  Ni4 Ni 0.83529 0.49947 0.67059 1.00000
  Ni5 Ni 0.09162 0.82814 0.18323 1.00000
  Ni6 Ni 0.90838 0.17187 0.81676 1.00000
  Ni7 Ni 0.42660 0.83085 0.85320 1.00000
  Ni8 Ni 0.57340 0.16915 0.14680 1.00000
  H1 H 0.29925 0.65914 0.59851 1.00000
  H2 H 0.70073 0.34084 0.40147 1.00000
  H3 H 0.33616 0.02074 0.67232 1.00000
  H4 H 0.66388 0.97927 0.32776 1.00000
  H5 H 0.99996 0.00001 0.99992 1.00000
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