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HfZnNi

Alexandria ALEX

Alex-ID: agm017402888 · Space group: P2_1/m (#11)

Basic Information

Formula
HfZnNi
Alex-ID
agm017402888
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
278.57
ų
Cell a
6.8139
Å
Cell b
3.4500
Å
Cell c
11.8526
Å
α angle
90.00
°
β angle
91.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZnNi
Hf
6.00 · 33.3%
Zn
6.00 · 33.3%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-109.5158
eV
Raw total energy
-109.5158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
10.6213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

HfZnNi

Computed at

2024-12-28 07:09:05

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: agm017402888).

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 agm017402888
data_agm017402888
_cell_length_a     6.81387
_cell_length_b     3.45004
_cell_length_c     11.85257
_cell_angle_alpha  90.00000
_cell_angle_beta   91.19475
_cell_angle_gamma  90.00000
_cell_volume       278.57146
_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 0.44332 0.75000 0.62216 1.00000
  Hf2 Hf 0.06215 0.25000 0.28612 1.00000
  Hf3 Hf 0.93785 0.75000 0.71388 1.00000
  Hf4 Hf 0.34178 0.75000 0.91667 1.00000
  Hf5 Hf 0.55668 0.25000 0.37784 1.00000
  Hf6 Hf 0.65822 0.25000 0.08333 1.00000
  Zn1 Zn 0.99928 0.25000 0.91425 1.00000
  Zn2 Zn 0.12126 0.25000 0.54464 1.00000
  Zn3 Zn 0.39001 0.75000 0.21072 1.00000
  Zn4 Zn 0.87874 0.75000 0.45536 1.00000
  Zn5 Zn 0.60999 0.25000 0.78928 1.00000
  Zn6 Zn 0.00072 0.75000 0.08575 1.00000
  Ni1 Ni 0.26672 0.25000 0.07825 1.00000
  Ni2 Ni 0.76514 0.75000 0.25063 1.00000
  Ni3 Ni 0.26757 0.75000 0.41487 1.00000
  Ni4 Ni 0.73328 0.75000 0.92175 1.00000
  Ni5 Ni 0.73243 0.25000 0.58513 1.00000
  Ni6 Ni 0.23486 0.25000 0.74937 1.00000
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