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Zr2CuNiH6

Alexandria ALEX

Alex-ID: agm007409191 · Space group: I4mm (#107)

Basic Information

Formula
Zr2CuNiH6
Alex-ID
agm007409191
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
83.73
ų
Cell a
5.2850
Å
Cell b
5.2843
Å
Cell c
4.4376
Å
α angle
65.18
°
β angle
65.17
°
γ angle
49.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CuNiH6
Zr
2.00 · 20.0%
Cu
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-0.3011
eV/atom
Corrected total energy
-49.4892
eV
Raw total energy
-49.4892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Zr4H15 ZrNiH3 ZrH2 Cu

Computed at

2025-05-27 04:06:18

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: agm007409191).

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 agm007409191
data_agm007409191
_cell_length_a     5.28498
_cell_length_b     5.28426
_cell_length_c     4.43758
_cell_angle_alpha  65.18285
_cell_angle_beta   65.16590
_cell_angle_gamma  49.65125
_cell_volume       83.73466
_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 0.70519 0.70519 0.79481 1.00000
  Zr2 Zr 0.20519 0.20519 0.29481 1.00000
  Cu1 Cu 0.45603 0.45603 0.54397 1.00000
  Ni1 Ni 0.95249 0.95249 0.04751 1.00000
  H1 H 0.79969 0.27913 0.20031 1.00000
  H2 H 0.26113 0.26113 0.73887 1.00000
  H3 H 0.27913 0.79969 0.72087 1.00000
  H4 H 0.27890 0.79930 0.20070 1.00000
  H5 H 0.76269 0.76269 0.23731 1.00000
  H6 H 0.79930 0.27890 0.72110 1.00000
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