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HfZrNi

Alexandria ALEX

Alex-ID: agm005672674 · Space group: Fddd (#70)

Basic Information

Formula
HfZrNi
Alex-ID
agm005672674
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
218.95
ų
Cell a
5.0585
Å
Cell b
5.1634
Å
Cell c
9.9425
Å
α angle
82.84
°
β angle
75.26
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrNi
Hf
4.00 · 33.3%
Zr
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-101.0849
eV
Raw total energy
-101.0849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
14.1400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9614_spg70

Decomposition

Zr HfNi

Computed at

2023-06-17 23:36:47.644651

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: agm005672674).

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 agm005672674
data_agm005672674
_cell_length_a     5.05851
_cell_length_b     5.16337
_cell_length_c     9.94252
_cell_angle_alpha  82.84171
_cell_angle_beta   75.26268
_cell_angle_gamma  60.66951
_cell_volume       218.95020
_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
  Hf1 Hf 0.17110 0.50000 0.65780 1.00000
  Hf2 Hf 0.32890 0.50000 0.34220 1.00000
  Hf3 Hf 0.57890 1.00000 0.84220 1.00000
  Hf4 Hf 0.42110 0.00000 0.15780 1.00000
  Zr1 Zr 0.58318 0.83364 0.50000 1.00000
  Zr2 Zr 0.91682 0.16636 0.50000 1.00000
  Zr3 Zr 0.16682 0.66636 1.00000 1.00000
  Zr4 Zr 0.83318 0.33364 0.00000 1.00000
  Ni1 Ni 0.62488 0.50000 0.75024 1.00000
  Ni2 Ni 0.87512 0.50000 0.24976 1.00000
  Ni3 Ni 0.12512 0.00000 0.74976 1.00000
  Ni4 Ni 0.87488 1.00000 0.25024 1.00000
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