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ZrTa(NiH4)2

Alexandria ALEX

Alex-ID: agm007490965 · Space group: P-1 (#2)

Basic Information

Formula
ZrTa(NiH4)2
Alex-ID
agm007490965
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.12
ų
Cell a
3.6078
Å
Cell b
5.3577
Å
Cell c
5.4561
Å
α angle
60.73
°
β angle
69.87
°
γ angle
72.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTa(NiH4)2
Zr
1.00 · 8.3%
Ta
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-60.3646
eV
Raw total energy
-60.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

TaNiH3 TaH5 ZrNiH3 NiH4

Computed at

2024-10-15 11:10:51.088494

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: agm007490965).

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 agm007490965
data_agm007490965
_cell_length_a     3.60777
_cell_length_b     5.35774
_cell_length_c     5.45610
_cell_angle_alpha  60.73115
_cell_angle_beta   69.86643
_cell_angle_gamma  72.07265
_cell_volume       85.11533
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.72540 0.83859 0.67181 1.00000
  Ni2 Ni 0.27460 0.16141 0.32819 1.00000
  H1 H 0.89692 0.45378 0.75767 1.00000
  H2 H 0.60382 0.77943 0.02710 1.00000
  H3 H 0.10308 0.54622 0.24233 1.00000
  H4 H 0.29250 0.74786 0.77424 1.00000
  H5 H 0.70750 0.25214 0.22576 1.00000
  H6 H 0.09675 0.87405 0.37790 1.00000
  H7 H 0.90325 0.12595 0.62210 1.00000
  H8 H 0.39618 0.22057 0.97290 1.00000
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