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ZnNiH5Rh2

Alexandria ALEX

Alex-ID: agm007142000 · Space group: Cm (#8)

Basic Information

Formula
ZnNiH5Rh2
Alex-ID
agm007142000
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.88
ų
Cell a
5.7436
Å
Cell b
5.7436
Å
Cell c
6.8252
Å
α angle
43.74
°
β angle
43.74
°
γ angle
29.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiH5Rh2
Zn
1.00 · 11.1%
Ni
1.00 · 11.1%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.1070
eV/atom
Corrected total energy
-38.9265
eV
Raw total energy
-38.9265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_679_spg5

Decomposition

Zn(H2Rh)2 NiH

Computed at

2024-03-15 19:55:08.912485

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: agm007142000).

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 agm007142000
data_agm007142000
_cell_length_a     5.74362
_cell_length_b     5.74362
_cell_length_c     6.82523
_cell_angle_alpha  43.73876
_cell_angle_beta   43.73876
_cell_angle_gamma  29.10584
_cell_volume       72.88115
_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 0.47624 0.47624 0.16187 1.00000
  Ni1 Ni 0.08509 0.08509 0.33118 1.00000
  H1 H 0.85162 0.85162 0.52242 1.00000
  H2 H 0.30371 0.30371 0.16390 1.00000
  H3 H 0.47926 0.47926 0.66795 1.00000
  H4 H 0.68420 0.68420 0.12229 1.00000
  H5 H 0.15614 0.15614 0.66076 1.00000
  Rh1 Rh 0.27125 0.27125 0.73646 1.00000
  Rh2 Rh 0.91605 0.91605 0.91230 1.00000
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