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HfScRu

Alexandria ALEX

Alex-ID: agm002017130 · Space group: Cm (#8)

Basic Information

Formula
HfScRu
Alex-ID
agm002017130
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
235.90
ų
Cell a
7.4610
Å
Cell b
3.2657
Å
Cell c
11.1338
Å
α angle
90.00
°
β angle
119.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScRu
Hf
4.00 · 33.3%
Sc
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-107.1205
eV
Raw total energy
-107.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
7.5359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5120_spg8

Decomposition

Hf5ScRu6 Hf2Sc Sc

Computed at

2021-11-13 04:57:31.741337

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: agm002017130).

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 agm002017130
data_agm002017130
_cell_length_a     7.46103
_cell_length_b     3.26568
_cell_length_c     11.13377
_cell_angle_alpha  90.00000
_cell_angle_beta   119.58934
_cell_angle_gamma  90.00000
_cell_volume       235.89945
_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 0.36500 0.00000 0.98682 1.00000
  Hf2 Hf 0.36500 0.50000 0.48682 1.00000
  Hf3 Hf 0.68425 0.00000 0.42278 1.00000
  Hf4 Hf 0.68425 0.50000 0.92278 1.00000
  Sc1 Sc 0.80056 0.00000 0.72911 1.00000
  Sc2 Sc 0.80056 0.50000 0.22911 1.00000
  Sc3 Sc 0.12737 0.00000 0.17177 1.00000
  Sc4 Sc 0.12737 0.50000 0.67177 1.00000
  Ru1 Ru 0.04947 0.00000 0.44117 1.00000
  Ru2 Ru 0.04947 0.50000 0.94117 1.00000
  Ru3 Ru 0.44290 0.00000 0.71528 1.00000
  Ru4 Ru 0.44290 0.50000 0.21528 1.00000
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