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HfSc5Ru6

Alexandria ALEX

Alex-ID: agm065630048 · Space group: C2/m (#12)

Basic Information

Formula
HfSc5Ru6
Alex-ID
agm065630048
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.27
ų
Cell a
7.1888
Å
Cell b
7.1888
Å
Cell c
7.8704
Å
α angle
56.90
°
β angle
123.10
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc5Ru6
Hf
1.00 · 8.3%
Sc
5.00 · 41.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-104.5216
eV
Raw total energy
-104.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_87_spg12

Decomposition

HfSc5Ru6

Computed at

2024-11-29 15:23:40.423599

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: agm065630048).

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 agm065630048
data_agm065630048
_cell_length_a     7.18885
_cell_length_b     7.18885
_cell_length_c     7.87041
_cell_angle_alpha  56.89975
_cell_angle_beta   123.10025
_cell_angle_gamma  143.19548
_cell_volume       199.26927
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.33225 0.66775 0.16747 1.00000
  Sc2 Sc 0.16762 0.83238 0.33639 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.83238 0.16762 0.66361 1.00000
  Sc5 Sc 0.66775 0.33225 0.83253 1.00000
  Ru1 Ru 0.91776 0.08224 0.08218 1.00000
  Ru2 Ru 0.41789 0.58211 0.58693 1.00000
  Ru3 Ru 0.74806 0.25194 0.24710 1.00000
  Ru4 Ru 0.25194 0.74806 0.75290 1.00000
  Ru5 Ru 0.58211 0.41789 0.41307 1.00000
  Ru6 Ru 0.08224 0.91776 0.91782 1.00000
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