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Hf5Sc

Alexandria ALEX

Alex-ID: agm003299166 · Space group: C2/m (#12)

Basic Information

Formula
Hf5Sc
Alex-ID
agm003299166
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.36
ų
Cell a
4.4726
Å
Cell b
5.5057
Å
Cell c
6.3410
Å
α angle
106.80
°
β angle
90.00
°
γ angle
113.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Sc
Hf
5.00 · 83.3%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
0.0731
eV/atom
Corrected total energy
-55.6604
eV
Raw total energy
-55.6604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

Hf5Sc

Computed at

2022-01-17 14:12:47.475791

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: agm003299166).

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 agm003299166
data_agm003299166
_cell_length_a     4.47262
_cell_length_b     5.50574
_cell_length_c     6.34104
_cell_angle_alpha  106.79769
_cell_angle_beta   90.00000
_cell_angle_gamma  113.96496
_cell_volume       135.36428
_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 0.30329 0.60659 0.60631 1.00000
  Hf2 Hf 0.64115 0.28230 0.28259 1.00000
  Hf3 Hf 0.63935 0.27871 0.77293 1.00000
  Hf4 Hf 0.97221 0.94442 0.44443 1.00000
  Hf5 Hf 0.30511 0.61022 0.11597 1.00000
  Sc1 Sc 0.97222 0.94443 0.94443 1.00000
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