Navigation

HEAS Data Platform · Materials Science Database

Hf2RuAu6

Alexandria ALEX

Alex-ID: agm005672559 · Space group: C2/m (#12)

Basic Information

Formula
Hf2RuAu6
Alex-ID
agm005672559
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.52
ų
Cell a
3.8915
Å
Cell b
6.7750
Å
Cell c
6.8484
Å
α angle
110.18
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2RuAu6
Hf
2.00 · 22.2%
Ru
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.3905
eV/atom
Corrected total energy
-52.3613
eV
Raw total energy
-52.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.2227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

HfAu3 Ru

Computed at

2023-07-09 07:47:52.896889

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: agm005672559).

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 agm005672559
data_agm005672559
_cell_length_a     3.89146
_cell_length_b     6.77501
_cell_length_c     6.84837
_cell_angle_alpha  110.17994
_cell_angle_beta   106.50599
_cell_angle_gamma  90.00000
_cell_volume       161.52089
_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 0.94536 0.20137 0.89072 1.00000
  Hf2 Hf 0.05464 0.79863 0.10928 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.39644 0.83831 0.79288 1.00000
  Au2 Au 0.60356 0.16169 0.20712 1.00000
  Au3 Au 0.72220 0.83650 0.44441 1.00000
  Au4 Au 0.16446 0.50063 0.32893 1.00000
  Au5 Au 0.27780 0.16350 0.55559 1.00000
  Au6 Au 0.83554 0.49937 0.67107 1.00000
Get direct link