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ScH6Ru

Alexandria ALEX

Alex-ID: agm076281385 · Space group: Cm (#8)

Basic Information

Formula
ScH6Ru
Alex-ID
agm076281385
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
60.96
ų
Cell a
4.4986
Å
Cell b
4.4973
Å
Cell c
4.5909
Å
α angle
64.32
°
β angle
64.33
°
γ angle
48.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH6Ru
Sc
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.2786
eV/atom
Corrected total energy
-37.2744
eV
Raw total energy
-37.2744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

ScH5Ru H2

Computed at

2025-06-26 18:28:40

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: agm076281385).

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 agm076281385
data_agm076281385
_cell_length_a     4.49857
_cell_length_b     4.49727
_cell_length_c     4.59093
_cell_angle_alpha  64.31730
_cell_angle_beta   64.33174
_cell_angle_gamma  48.21634
_cell_volume       60.95798
_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
  Sc1 Sc 0.71227 0.84223 0.55487 1.00000
  H1 H 0.65984 0.78970 0.09878 1.00000
  H2 H 0.08260 0.21265 0.82425 1.00000
  H3 H 0.99501 0.12484 0.41256 1.00000
  H4 H 0.15837 0.72809 0.77208 1.00000
  H5 H 0.31486 0.44460 0.26916 1.00000
  H6 H 0.59588 0.29011 0.76898 1.00000
  Ru1 Ru 0.19726 0.32738 0.04739 1.00000
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