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Hf2Zr2Zn4Cu

Alexandria ALEX

Alex-ID: agm004567975 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Hf2Zr2Zn4Cu
Alex-ID
agm004567975
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.42
ų
Cell a
6.2364
Å
Cell b
6.2364
Å
Cell c
6.2364
Å
α angle
86.82
°
β angle
121.85
°
γ angle
121.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr2Zn4Cu
Hf
2.00 · 22.2%
Zr
2.00 · 22.2%
Zn
4.00 · 44.4%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2874
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-45.8654
eV
Raw total energy
-45.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6366
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Hf2Cu ZrZn2

Computed at

2022-06-19 12:39:48.835606

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: agm004567975).

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 agm004567975
data_agm004567975
_cell_length_a     6.23641
_cell_length_b     6.23641
_cell_length_c     6.23641
_cell_angle_alpha  86.81806
_cell_angle_beta   121.85379
_cell_angle_gamma  121.85379
_cell_volume       166.42496
_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 0.50000 0.75000 0.25000 1.00000
  Hf2 Hf 0.50000 0.25000 0.75000 1.00000
  Zr1 Zr 1.00000 0.72159 0.72159 1.00000
  Zr2 Zr 0.00000 0.27841 0.27841 1.00000
  Zn1 Zn 0.00000 0.72719 0.27281 1.00000
  Zn2 Zn 0.45438 0.72719 0.72719 1.00000
  Zn3 Zn 0.00000 0.27281 0.72719 1.00000
  Zn4 Zn 0.54562 0.27281 0.27281 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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