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Zn(Ni2H)4

Alexandria ALEX

Alex-ID: agm006535474 · Space group: C2/m (#12)

Basic Information

Formula
Zn(Ni2H)4
Alex-ID
agm006535474
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.36
ų
Cell a
6.8979
Å
Cell b
6.8979
Å
Cell c
7.6489
Å
α angle
56.47
°
β angle
56.47
°
γ angle
21.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Ni2H)4
Zn
1.00 · 7.7%
Ni
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-61.6601
eV
Raw total energy
-61.6601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
11.8063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_129_spg8

Decomposition

ZnNi3H NiH Ni

Computed at

2024-05-11 13:39:50.192504

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: agm006535474).

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 agm006535474
data_agm006535474
_cell_length_a     6.89788
_cell_length_b     6.89788
_cell_length_c     7.64886
_cell_angle_alpha  56.46988
_cell_angle_beta   56.46988
_cell_angle_gamma  21.51129
_cell_volume       110.35911
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.49355 0.49355 0.17428 1.00000
  Ni2 Ni 0.82579 0.82579 0.17519 1.00000
  Ni3 Ni 0.17421 0.17421 0.82481 1.00000
  Ni4 Ni 0.50645 0.50645 0.82572 1.00000
  Ni5 Ni 0.17000 0.17000 0.16722 1.00000
  Ni6 Ni 0.16607 0.16607 0.49688 1.00000
  Ni7 Ni 0.83000 0.83000 0.83278 1.00000
  Ni8 Ni 0.83393 0.83393 0.50312 1.00000
  H1 H 0.91724 0.91724 0.91736 1.00000
  H2 H 0.66296 0.66296 0.67068 1.00000
  H3 H 0.33704 0.33704 0.32932 1.00000
  H4 H 0.08276 0.08276 0.08264 1.00000
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