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ZnNi3H2

Alexandria ALEX

Alex-ID: agm005803665 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnNi3H2
Alex-ID
agm005803665
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.25
ų
Cell a
3.5926
Å
Cell b
3.5856
Å
Cell c
7.8598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi3H2
Zn
2.00 · 16.7%
Ni
6.00 · 50.0%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-52.1545
eV
Raw total energy
-52.1545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
5.2773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1004_spg12

Decomposition

ZnNi3H2

Computed at

2023-07-09 22:14:12.082692

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: agm005803665).

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 agm005803665
data_agm005803665
_cell_length_a     3.59259
_cell_length_b     3.58559
_cell_length_c     7.85978
_cell_angle_alpha  89.99988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.24617
_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 0.25000 0.74977 0.25000 1.00000
  Zn2 Zn 0.75000 0.25023 0.75000 1.00000
  Ni1 Ni 0.75000 0.24970 0.25001 1.00000
  Ni2 Ni 0.25000 0.75030 0.74999 1.00000
  Ni3 Ni 0.75000 0.75002 0.99995 1.00000
  Ni4 Ni 0.25000 0.24998 0.00005 1.00000
  Ni5 Ni 0.25000 0.24998 0.49995 1.00000
  Ni6 Ni 0.75000 0.75002 0.50005 1.00000
  H1 H 0.25000 0.74972 0.96177 1.00000
  H2 H 0.75000 0.25028 0.03823 1.00000
  H3 H 0.75000 0.25026 0.46180 1.00000
  H4 H 0.25000 0.74974 0.53820 1.00000
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