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HfZr2Ni3

Alexandria ALEX

Alex-ID: agm018943892 · Space group: P-1 (#2)

Basic Information

Formula
HfZr2Ni3
Alex-ID
agm018943892
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.27
ų
Cell a
5.2459
Å
Cell b
6.6382
Å
Cell c
6.6307
Å
α angle
97.08
°
β angle
108.86
°
γ angle
108.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2Ni3
Hf
2.00 · 16.7%
Zr
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.4713
eV/atom
Corrected total energy
-94.4580
eV
Raw total energy
-94.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
8.0322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_53_spg2

Decomposition

ZrNi HfNi

Computed at

2024-10-23 19:06:57.904753

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: agm018943892).

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 agm018943892
data_agm018943892
_cell_length_a     5.24594
_cell_length_b     6.63820
_cell_length_c     6.63068
_cell_angle_alpha  97.08208
_cell_angle_beta   108.85815
_cell_angle_gamma  108.67416
_cell_volume       200.27297
_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 0.91616 0.22207 0.94499 1.00000
  Hf2 Hf 0.08384 0.77793 0.05501 1.00000
  Zr1 Zr 0.42008 0.44248 0.72307 1.00000
  Zr2 Zr 0.25244 0.88740 0.60953 1.00000
  Zr3 Zr 0.74756 0.11260 0.39047 1.00000
  Zr4 Zr 0.57992 0.55752 0.27693 1.00000
  Ni1 Ni 0.58615 0.83485 0.00109 1.00000
  Ni2 Ni 0.41385 0.16515 0.99891 1.00000
  Ni3 Ni 0.75850 0.83653 0.67171 1.00000
  Ni4 Ni 0.07722 0.49808 0.32904 1.00000
  Ni5 Ni 0.92278 0.50192 0.67096 1.00000
  Ni6 Ni 0.24150 0.16347 0.32829 1.00000
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