Navigation

HEAS Data Platform · Materials Science Database

ZnNiH6

Alexandria ALEX

Alex-ID: agm006615917 · Space group: C2/m (#12)

Basic Information

Formula
ZnNiH6
Alex-ID
agm006615917
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.81
ų
Cell a
5.0589
Å
Cell b
5.0589
Å
Cell c
4.5284
Å
α angle
67.83
°
β angle
112.17
°
γ angle
79.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiH6
Zn
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
0.0648
eV/atom
Corrected total energy
-25.9822
eV
Raw total energy
-25.9822
eV

Electronic Structure

Indirect band gap
2.4314
eV
Direct band gap
2.4314
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_237_spg12

Decomposition

ZnNi H2

Computed at

2025-06-26 03:24:23

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: agm006615917).

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 agm006615917
data_agm006615917
_cell_length_a     5.05890
_cell_length_b     5.05890
_cell_length_c     4.52845
_cell_angle_alpha  67.82834
_cell_angle_beta   112.17166
_cell_angle_gamma  79.28135
_cell_volume       91.81278
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73156 0.98258 0.06879 1.00000
  H2 H 0.01742 0.26844 0.06879 1.00000
  H3 H 0.98258 0.73156 0.93121 1.00000
  H4 H 0.26844 0.01742 0.93121 1.00000
  H5 H 0.75260 0.24740 0.61613 1.00000
  H6 H 0.24740 0.75260 0.38387 1.00000
Get direct link