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HfSiRu

Alexandria ALEX

Alex-ID: agm002319084 · Space group: Cmcm (#63)

Basic Information

Formula
HfSiRu
Alex-ID
agm002319084
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
96.51
ų
Cell a
3.9530
Å
Cell b
4.3599
Å
Cell c
5.9395
Å
α angle
90.00
°
β angle
109.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSiRu
Ru
2.00 · 33.3%
Si
2.00 · 33.3%
Hf
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3222
eV/atom
Formation energy
-0.6331
eV/atom
Corrected total energy
-53.1034
eV
Raw total energy
-53.1034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
1.7144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

HfSiRu

Computed at

2018-12-27 14:25:15

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: agm002319084).

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 agm002319084
data_agm002319084
_cell_length_a     3.95297
_cell_length_b     4.35985
_cell_length_c     5.93949
_cell_angle_alpha  90.00026
_cell_angle_beta   109.46305
_cell_angle_gamma  90.00013
_cell_volume       96.51395
_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
  Ru1 Ru 0.24224 0.24773 0.47837 1.00000
  Ru2 Ru 0.76552 0.74773 0.52487 1.00000
  Si1 Si 0.62064 0.24779 0.23564 1.00000
  Si2 Si 0.38709 0.74779 0.76759 1.00000
  Hf1 Hf 0.91453 0.24775 0.82251 1.00000
  Hf2 Hf 0.09313 0.74776 0.18072 1.00000
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