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HfScH6

Alexandria ALEX

Alex-ID: agm124666776 · Space group: P-6m2 (#187)

Basic Information

Formula
HfScH6
Alex-ID
agm124666776
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
57.92
ų
Cell a
3.3442
Å
Cell b
3.3442
Å
Cell c
5.9840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScH6
Hf
1.00 · 12.5%
Sc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.5471
eV/atom
Corrected total energy
-40.1003
eV
Raw total energy
-40.1003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_103_spg38

Decomposition

ScH3 Hf4H15 HfScH4

Computed at

2025-06-26 12:07:47

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: agm124666776).

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 agm124666776
data_agm124666776
_cell_length_a     3.34417
_cell_length_b     3.34417
_cell_length_c     5.98398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06658
_cell_volume       57.91679
_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 0.07844 0.92156 0.00000 1.00000
  Sc1 Sc 0.74478 0.25522 0.50000 1.00000
  H1 H 0.07825 0.92175 0.33764 1.00000
  H2 H 0.41164 0.58836 0.50000 1.00000
  H3 H 0.07825 0.92175 0.66236 1.00000
  H4 H 0.74501 0.25499 0.15357 1.00000
  H5 H 0.74501 0.25499 0.84643 1.00000
  H6 H 0.41156 0.58844 0.00000 1.00000
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