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Hf2Al3Ru

Alexandria ALEX

Alex-ID: agm005681709 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf2Al3Ru
Alex-ID
agm005681709
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.25
ų
Cell a
5.2448
Å
Cell b
5.2448
Å
Cell c
5.2177
Å
α angle
90.03
°
β angle
120.16
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Al3Ru
Hf
2.00 · 33.3%
Al
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.5752
eV/atom
Corrected total energy
-43.8704
eV
Raw total energy
-43.8704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5039
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Hf2Al3Ru

Computed at

2023-08-07 03:29:42.641582

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: agm005681709).

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 agm005681709
data_agm005681709
_cell_length_a     5.24484
_cell_length_b     5.24484
_cell_length_c     5.21766
_cell_angle_alpha  90.03187
_cell_angle_beta   120.16369
_cell_angle_gamma  119.97215
_cell_volume       101.25282
_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 0.74177 0.37089 0.11266 1.00000
  Hf2 Hf 0.25823 0.62911 0.88734 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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