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Hf5Zr2AlPd2

Alexandria ALEX

Alex-ID: agm005143679 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf5Zr2AlPd2
Alex-ID
agm005143679
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
424.03
ų
Cell a
3.4346
Å
Cell b
11.1112
Å
Cell c
11.1112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Zr2AlPd2
Hf
10.00 · 50.0%
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.2650
eV/atom
Corrected total energy
-167.2889
eV
Raw total energy
-167.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0202
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

HfZr5Al2 Hf2Pd Zr4Al3 Hf

Computed at

2022-07-14 12:40:38.981199

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: agm005143679).

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 agm005143679
data_agm005143679
_cell_length_a     3.43461
_cell_length_b     11.11122
_cell_length_c     11.11122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.03370
_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 0.20129 0.05086 1.00000
  Hf2 Hf 0.50000 0.79871 0.94914 1.00000
  Hf3 Hf 0.50000 0.05086 0.79871 1.00000
  Hf4 Hf 0.50000 0.70129 0.44914 1.00000
  Hf5 Hf 0.50000 0.94914 0.20129 1.00000
  Hf6 Hf 0.50000 0.29871 0.55086 1.00000
  Hf7 Hf 0.50000 0.55086 0.70129 1.00000
  Hf8 Hf 0.50000 0.44914 0.29871 1.00000
  Hf9 Hf 0.50000 0.50000 0.00000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.67767 0.17767 1.00000
  Zr2 Zr 0.00000 0.32233 0.82233 1.00000
  Zr3 Zr 0.00000 0.17767 0.32233 1.00000
  Zr4 Zr 0.00000 0.82233 0.67767 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.13006 0.63006 1.00000
  Pd2 Pd 0.00000 0.86994 0.36994 1.00000
  Pd3 Pd 0.00000 0.63006 0.86994 1.00000
  Pd4 Pd 0.00000 0.36994 0.13006 1.00000
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