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Zr3NiH

Alexandria ALEX

Alex-ID: agm073027752 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Zr3NiH
Alex-ID
agm073027752
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
161.10
ų
Cell a
6.1181
Å
Cell b
6.1181
Å
Cell c
4.9698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3NiH
Zr
6.00 · 60.0%
Ni
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2893
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-70.3302
eV
Raw total energy
-70.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.1601
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC3_5094_spg9

Decomposition

Zr2Ni Zr ZrH2

Computed at

2024-10-29 02:12:18

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: agm073027752).

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 agm073027752
data_agm073027752
_cell_length_a     6.11813
_cell_length_b     6.11813
_cell_length_c     4.96975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.10267
_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 0.17656 0.35311 0.75000 1.00000
  Zr2 Zr 0.82344 0.64689 0.25000 1.00000
  Zr3 Zr 0.82344 0.17656 0.25000 1.00000
  Zr4 Zr 0.17656 0.82344 0.75000 1.00000
  Zr5 Zr 0.64689 0.82344 0.75000 1.00000
  Zr6 Zr 0.35311 0.17656 0.25000 1.00000
  Ni1 Ni 0.33333 0.66667 0.25000 1.00000
  Ni2 Ni 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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