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HfAl2Ru3

Alexandria ALEX

Alex-ID: agm040454735 · Space group: Cmmm (#65)

Basic Information

Formula
HfAl2Ru3
Alex-ID
agm040454735
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.68
ų
Cell a
6.8408
Å
Cell b
6.8408
Å
Cell c
3.1273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl2Ru3
Hf
1.00 · 16.7%
Al
2.00 · 33.3%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-49.6409
eV
Raw total energy
-49.6409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
3.5337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

HfAl3Ru4 Hf2AlRu3

Computed at

2024-10-02 15:13:45.979095

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: agm040454735).

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 agm040454735
data_agm040454735
_cell_length_a     6.84079
_cell_length_b     6.84079
_cell_length_c     3.12730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.70455
_cell_volume       88.67502
_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
  Al1 Al 0.66463 0.33537 0.00000 1.00000
  Al2 Al 0.33537 0.66463 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.17483 0.82517 0.50000 1.00000
  Ru3 Ru 0.82517 0.17483 0.50000 1.00000
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