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ZrNi2H7

Alexandria ALEX

Alex-ID: agm006199745 · Space group: P1 (#1)

Basic Information

Formula
ZrNi2H7
Alex-ID
agm006199745
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
68.59
ų
Cell a
3.2266
Å
Cell b
3.4475
Å
Cell c
6.9215
Å
α angle
87.21
°
β angle
74.89
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNi2H7
Ni
2.00 · 20.0%
Zr
1.00 · 10.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-44.5182
eV
Raw total energy
-44.5182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_537_spg8

Decomposition

NiH4 ZrNiH3

Computed at

2023-11-24 16:39:50

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: agm006199745).

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 agm006199745
data_agm006199745
_cell_length_a     3.22655
_cell_length_b     3.44753
_cell_length_c     6.92154
_cell_angle_alpha  87.21097
_cell_angle_beta   74.89220
_cell_angle_gamma  67.56100
_cell_volume       68.59226
_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
  Ni1 Ni 0.83189 0.70421 0.58433 1.00000
  Ni2 Ni 0.24955 0.05980 0.31848 1.00000
  Zr1 Zr 0.94980 0.08033 0.93041 1.00000
  H1 H 0.88444 0.19863 0.54706 1.00000
  H2 H 0.13565 0.58315 0.35391 1.00000
  H3 H 0.75555 0.14744 0.24653 1.00000
  H4 H 0.29912 0.69453 0.63746 1.00000
  H5 H 0.48149 0.83013 0.09611 1.00000
  H6 H 0.25337 0.46080 0.96771 1.00000
  H7 H 0.65913 0.74099 0.81801 1.00000
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