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Hf(Zn3Cu2)2

Alexandria ALEX

Alex-ID: agm003661865 · Space group: I-42m (#121)

Basic Information

Formula
Hf(Zn3Cu2)2
Alex-ID
agm003661865
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
175.86
ų
Cell a
6.3253
Å
Cell b
6.3253
Å
Cell c
6.3253
Å
α angle
88.10
°
β angle
121.10
°
γ angle
121.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Zn3Cu2)2
Hf
1.00 · 9.1%
Zn
6.00 · 54.5%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-33.5698
eV
Raw total energy
-33.5698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1728
eV
DOS at Fermi level
4.7520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Hf6Zn16Cu7 HfZnCu2 Zn8Cu5

Computed at

2022-04-08 10:56:49.307809

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: agm003661865).

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 agm003661865
data_agm003661865
_cell_length_a     6.32533
_cell_length_b     6.32533
_cell_length_c     6.32533
_cell_angle_alpha  88.09915
_cell_angle_beta   121.10346
_cell_angle_gamma  121.10346
_cell_volume       175.86159
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 1.00000 0.89048 0.53629 1.00000
  Zn2 Zn 1.00000 0.53629 0.89048 1.00000
  Zn3 Zn 0.64581 0.10952 0.10952 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.35419 0.46371 0.46371 1.00000
  Zn6 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 0.25862 0.60425 1.00000
  Cu2 Cu 0.65437 0.39575 0.39575 1.00000
  Cu3 Cu 1.00000 0.60425 0.25862 1.00000
  Cu4 Cu 0.34563 0.74138 0.74138 1.00000
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