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HfZr2Al2Ru5

Alexandria ALEX

Alex-ID: agm005135138 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
HfZr2Al2Ru5
Alex-ID
agm005135138
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
326.88
ų
Cell a
3.3251
Å
Cell b
9.9149
Å
Cell c
9.9149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr2Al2Ru5
Hf
2.00 · 10.0%
Zr
4.00 · 20.0%
Al
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1794
eV/atom
Formation energy
-0.5379
eV/atom
Corrected total energy
-172.5974
eV
Raw total energy
-172.5974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
13.3996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

HfAl3Ru4 Zr2AlRu3 Hf2AlRu3

Computed at

2022-07-14 11:19:32.166913

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: agm005135138).

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 agm005135138
data_agm005135138
_cell_length_a     3.32510
_cell_length_b     9.91491
_cell_length_c     9.91491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.87544
_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
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.67271 0.17271 1.00000
  Zr2 Zr 0.00000 0.32729 0.82729 1.00000
  Zr3 Zr 0.00000 0.17271 0.32729 1.00000
  Zr4 Zr 0.00000 0.82729 0.67271 1.00000
  Al1 Al 0.00000 0.12596 0.62596 1.00000
  Al2 Al 0.00000 0.87404 0.37404 1.00000
  Al3 Al 0.00000 0.62596 0.87404 1.00000
  Al4 Al 0.00000 0.37404 0.12596 1.00000
  Ru1 Ru 0.50000 0.20420 0.07054 1.00000
  Ru2 Ru 0.50000 0.79580 0.92946 1.00000
  Ru3 Ru 0.50000 0.07054 0.79580 1.00000
  Ru4 Ru 0.50000 0.70420 0.42946 1.00000
  Ru5 Ru 0.50000 0.92946 0.20420 1.00000
  Ru6 Ru 0.50000 0.29580 0.57054 1.00000
  Ru7 Ru 0.50000 0.57054 0.70420 1.00000
  Ru8 Ru 0.50000 0.42946 0.29580 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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