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Hf2ZrNi3

Alexandria ALEX

Alex-ID: agm005849321 · Space group: Imma (#74)

Basic Information

Formula
Hf2ZrNi3
Alex-ID
agm005849321
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
194.61
ų
Cell a
4.4507
Å
Cell b
7.7315
Å
Cell c
7.7315
Å
α angle
118.01
°
β angle
106.76
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrNi3
Hf
4.00 · 33.3%
Zr
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.4174
eV/atom
Corrected total energy
-96.6217
eV
Raw total energy
-96.6217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
10.9017
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2562_spg74

Decomposition

ZrNi HfNi

Computed at

2023-08-23 10:20:45.534359

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: agm005849321).

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 agm005849321
data_agm005849321
_cell_length_a     4.45068
_cell_length_b     7.73151
_cell_length_c     7.73151
_cell_angle_alpha  118.01155
_cell_angle_beta   106.75800
_cell_angle_gamma  106.75799
_cell_volume       194.60850
_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 0.25000 0.08607 0.91393 1.00000
  Hf2 Hf 0.25000 0.73810 0.26190 1.00000
  Hf3 Hf 0.75000 0.91393 0.08607 1.00000
  Hf4 Hf 0.75000 0.26190 0.73810 1.00000
  Zr1 Zr 0.25000 0.42405 0.57595 1.00000
  Zr2 Zr 0.75000 0.57595 0.42405 1.00000
  Ni1 Ni 0.53620 0.87770 0.69514 1.00000
  Ni2 Ni 0.03620 0.69514 0.87770 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.46380 0.12230 0.30486 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.96380 0.30486 0.12230 1.00000
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