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Hf2AlZn5

Alexandria ALEX

Alex-ID: agm046573290 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hf2AlZn5
Alex-ID
agm046573290
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
263.98
ų
Cell a
4.0434
Å
Cell b
5.7117
Å
Cell c
11.4300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AlZn5
Hf
4.00 · 25.0%
Al
2.00 · 12.5%
Zn
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2514
eV/atom
Corrected total energy
-64.1093
eV
Raw total energy
-64.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_956_spg55

Decomposition

Hf2AlZn5

Computed at

2024-12-16 18:04:29

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: agm046573290).

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 agm046573290
data_agm046573290
_cell_length_a     4.04344
_cell_length_b     5.71172
_cell_length_c     11.43002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.97642
_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 0.24443 0.12394 1.00000
  Hf2 Hf 0.00000 0.75557 0.87606 1.00000
  Hf3 Hf 0.00000 0.25557 0.62394 1.00000
  Hf4 Hf 0.00000 0.74443 0.37606 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.49730 0.24912 1.00000
  Zn4 Zn 0.50000 0.50270 0.75088 1.00000
  Zn5 Zn 0.50000 0.00270 0.74912 1.00000
  Zn6 Zn 0.50000 0.99730 0.25088 1.00000
  Zn7 Zn 0.00000 0.24467 0.37440 1.00000
  Zn8 Zn 0.00000 0.75533 0.62560 1.00000
  Zn9 Zn 0.00000 0.25533 0.87440 1.00000
  Zn10 Zn 0.00000 0.74467 0.12560 1.00000
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