Navigation

HEAS Data Platform · Materials Science Database

ScH6Ru

Alexandria ALEX

Alex-ID: agm079484990 · Space group: Cm (#8)

Basic Information

Formula
ScH6Ru
Alex-ID
agm079484990
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
63.87
ų
Cell a
4.4529
Å
Cell b
3.6894
Å
Cell c
4.7568
Å
α angle
112.81
°
β angle
115.24
°
γ angle
89.99
°

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
0.0900
eV/atom
Formation energy
-0.2975
eV/atom
Corrected total energy
-37.4254
eV
Raw total energy
-37.4254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_112_spg2

Decomposition

ScH5Ru H2

Computed at

2025-06-26 18:29:16

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: agm079484990).

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 agm079484990
data_agm079484990
_cell_length_a     4.45287
_cell_length_b     3.68937
_cell_length_c     4.75685
_cell_angle_alpha  112.81449
_cell_angle_beta   115.23562
_cell_angle_gamma  89.99335
_cell_volume       63.86657
_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 0.73289 0.11481 0.47973 1.00000
  H1 H 0.14163 0.02620 0.30244 1.00000
  H2 H 0.47521 0.63359 0.51728 1.00000
  H3 H 0.71438 0.13342 0.97971 1.00000
  H4 H 0.98692 0.66742 0.58498 1.00000
  H5 H 0.71468 0.59655 0.97954 1.00000
  H6 H 0.18143 0.33771 0.92563 1.00000
  Ru1 Ru 0.05287 0.49030 0.23068 1.00000
Get direct link