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HfScRu

Alexandria ALEX

Alex-ID: agm002017124 · Space group: Amm2 (#38)

Basic Information

Formula
HfScRu
Alex-ID
agm002017124
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
222.07
ų
Cell a
3.3063
Å
Cell b
4.7922
Å
Cell c
14.0155
Å
α angle
90.00
°
β angle
90.00
°
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
0.1304
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-107.1753
eV
Raw total energy
-107.1753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
8.9219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4622_spg38

Decomposition

Hf5ScRu6 Hf2Sc Sc

Computed at

2021-11-13 04:52:59.020432

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: agm002017124).

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 agm002017124
data_agm002017124
_cell_length_a     3.30626
_cell_length_b     4.79221
_cell_length_c     14.01550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.06593
_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 0.49414 1.00000
  Hf2 Hf 0.00000 0.50000 0.99414 1.00000
  Hf3 Hf 0.00000 0.00000 0.17505 1.00000
  Hf4 Hf 0.00000 0.50000 0.67505 1.00000
  Sc1 Sc 0.00000 0.00000 0.81527 1.00000
  Sc2 Sc 0.00000 0.50000 0.31527 1.00000
  Sc3 Sc 0.50000 0.00000 0.99542 1.00000
  Sc4 Sc 0.50000 0.50000 0.49542 1.00000
  Ru1 Ru 0.50000 0.00000 0.33236 1.00000
  Ru2 Ru 0.50000 0.50000 0.83236 1.00000
  Ru3 Ru 0.50000 0.00000 0.65363 1.00000
  Ru4 Ru 0.50000 0.50000 0.15363 1.00000
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