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HEAS Data Platform · Materials Science Database

ZnNi2H6Rh

Alexandria ALEX

Alex-ID: agm007703922 · Space group: Cc (#9)

Basic Information

Formula
ZnNi2H6Rh
Alex-ID
agm007703922
Elements
4
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
158.71
ų
Cell a
6.1545
Å
Cell b
6.1545
Å
Cell c
4.6408
Å
α angle
73.02
°
β angle
73.02
°
γ angle
76.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi2H6Rh
Zn
2.00 · 10.0%
Ni
4.00 · 20.0%
H
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.0254
eV/atom
Corrected total energy
-79.7806
eV
Raw total energy
-79.7806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_621_spg15

Decomposition

Zn4Rh3 Ni3H4 NiH4 Zn(H2Rh)2

Computed at

2024-03-15 23:05:00.685727

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: agm007703922).

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 agm007703922
data_agm007703922
_cell_length_a     6.15451
_cell_length_b     6.15451
_cell_length_c     4.64083
_cell_angle_alpha  73.02266
_cell_angle_beta   73.02266
_cell_angle_gamma  76.57784
_cell_volume       158.71203
_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 0.88624 0.11576 0.87467 1.00000
  Zn2 Zn 0.11576 0.88624 0.37467 1.00000
  Ni1 Ni 0.12791 0.29941 0.07606 1.00000
  Ni2 Ni 0.69848 0.87005 0.41465 1.00000
  Ni3 Ni 0.87005 0.69848 0.91465 1.00000
  Ni4 Ni 0.29941 0.12791 0.57606 1.00000
  H1 H 0.44318 0.86887 0.68843 1.00000
  H2 H 0.11294 0.53198 0.74261 1.00000
  H3 H 0.53198 0.11294 0.24261 1.00000
  H4 H 0.86887 0.44318 0.18843 1.00000
  H5 H 0.25263 0.06785 0.95560 1.00000
  H6 H 0.76246 0.93441 0.70050 1.00000
  H7 H 0.93441 0.76246 0.20050 1.00000
  H8 H 0.06785 0.25263 0.45560 1.00000
  H9 H 0.46285 0.32485 0.58399 1.00000
  H10 H 0.68133 0.57296 0.79005 1.00000
  H11 H 0.57296 0.68133 0.29005 1.00000
  H12 H 0.32485 0.46285 0.08399 1.00000
  Rh1 Rh 0.38422 0.60183 0.67346 1.00000
  Rh2 Rh 0.60183 0.38422 0.17346 1.00000
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