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ZnNi(H4Ru)2

Alexandria ALEX

Alex-ID: agm007465115 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZnNi(H4Ru)2
Alex-ID
agm007465115
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.99
ų
Cell a
5.2193
Å
Cell b
5.2193
Å
Cell c
7.9937
Å
α angle
56.77
°
β angle
56.77
°
γ angle
32.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi(H4Ru)2
Zn
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
0.0670
eV/atom
Corrected total energy
-50.7279
eV
Raw total energy
-50.7279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0678
eV
DOS at Fermi level
4.4309
Total magnetisation
0.1504
μB

Additional Information

Prototype ID

ABC2D8_879_spg12

Decomposition

Ni3H4 NiH4 ZnH6Ru Ru

Computed at

2024-03-05 22:59:54.145803

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: agm007465115).

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 agm007465115
data_agm007465115
_cell_length_a     5.21931
_cell_length_b     5.21931
_cell_length_c     7.99373
_cell_angle_alpha  56.77447
_cell_angle_beta   56.77447
_cell_angle_gamma  32.07103
_cell_volume       94.99191
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.97788 0.97788 0.14056 1.00000
  H2 H 0.65556 0.65556 0.60908 1.00000
  H3 H 0.02212 0.02212 0.85944 1.00000
  H4 H 0.34444 0.34444 0.39092 1.00000
  H5 H 0.08333 0.45445 0.84246 1.00000
  H6 H 0.91667 0.54555 0.15754 1.00000
  H7 H 0.45445 0.08333 0.84246 1.00000
  H8 H 0.54555 0.91667 0.15754 1.00000
  Ru1 Ru 0.23461 0.23461 0.67523 1.00000
  Ru2 Ru 0.76539 0.76539 0.32477 1.00000
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