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ZrZnNiH6

Alexandria ALEX

Alex-ID: agm007018925 · Space group: Imma (#74)

Basic Information

Formula
ZrZnNiH6
Alex-ID
agm007018925
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
247.36
ų
Cell a
9.4156
Å
Cell b
9.4156
Å
Cell c
9.4156
Å
α angle
151.45
°
β angle
141.50
°
γ angle
48.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZnNiH6
Zr
2.00 · 11.1%
Zn
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-72.0634
eV
Raw total energy
-72.0634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
4.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_247_spg74

Decomposition

ZnH2 ZrNiH3 H2

Computed at

2025-05-27 20:13:01

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: agm007018925).

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 agm007018925
data_agm007018925
_cell_length_a     9.41558
_cell_length_b     9.41558
_cell_length_c     9.41558
_cell_angle_alpha  151.44775
_cell_angle_beta   141.50410
_cell_angle_gamma  48.62119
_cell_volume       247.35574
_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
  Zr1 Zr 0.77309 0.02309 0.75000 1.00000
  Zr2 Zr 0.22691 0.97691 0.25000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.78305 0.53305 0.25000 1.00000
  H2 H 0.11633 0.86633 0.25000 1.00000
  H3 H 0.09732 0.83118 0.81001 1.00000
  H4 H 0.52117 0.28731 0.68999 1.00000
  H5 H 0.09732 0.28731 0.26613 1.00000
  H6 H 0.52117 0.83118 0.23387 1.00000
  H7 H 0.21695 0.46695 0.75000 1.00000
  H8 H 0.88367 0.13367 0.75000 1.00000
  H9 H 0.90268 0.16882 0.18999 1.00000
  H10 H 0.47883 0.71269 0.31001 1.00000
  H11 H 0.90268 0.71269 0.73387 1.00000
  H12 H 0.47883 0.16882 0.76613 1.00000
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