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ZrTi(NiH)2

Alexandria ALEX

Alex-ID: agm005483485 · Space group: Amm2 (#38)

Basic Information

Formula
ZrTi(NiH)2
Alex-ID
agm005483485
Elements
4
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
65.86
ų
Cell a
5.1695
Å
Cell b
5.1695
Å
Cell c
4.0516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTi(NiH)2
Zr
1.00 · 16.7%
Ti
1.00 · 16.7%
Ni
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-36.8384
eV
Raw total energy
-36.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
5.2933
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D2_188_spg38

Decomposition

TiNi TiNi3 ZrH2

Computed at

2023-03-20 21:09:24.818911

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: agm005483485).

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 agm005483485
data_agm005483485
_cell_length_a     5.16952
_cell_length_b     5.16952
_cell_length_c     4.05156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.53388
_cell_volume       65.86211
_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 0.16528 0.83472 0.00000 1.00000
  Ti1 Ti 0.88228 0.11772 0.50000 1.00000
  Ni1 Ni 0.58536 0.41464 0.50000 1.00000
  Ni2 Ni 0.43374 0.56626 0.00000 1.00000
  H1 H 0.10106 0.89894 0.50000 1.00000
  H2 H 0.83227 0.16773 0.00000 1.00000
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