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ScH3Ru2

Alexandria ALEX

Alex-ID: agm007373789 · Space group: P6/mmm (#191)

Basic Information

Formula
ScH3Ru2
Alex-ID
agm007373789
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
107.91
ų
Cell a
4.5887
Å
Cell b
4.5887
Å
Cell c
5.9178
Å
α angle
89.98
°
β angle
89.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH3Ru2
Sc
2.00 · 16.7%
H
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-72.6404
eV
Raw total energy
-72.6404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.7018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_967_spg191

Decomposition

ScH3Ru Ru

Computed at

2024-03-15 17:07:12.214193

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: agm007373789).

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 agm007373789
data_agm007373789
_cell_length_a     4.58866
_cell_length_b     4.58866
_cell_length_c     5.91780
_cell_angle_alpha  89.97622
_cell_angle_beta   89.97622
_cell_angle_gamma  60.00047
_cell_volume       107.91060
_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 0.49973 0.50027 0.75000 1.00000
  Sc2 Sc 0.50027 0.49973 0.25000 1.00000
  H1 H 0.00064 0.99936 0.25000 1.00000
  H2 H 0.00113 0.49855 0.24991 1.00000
  H3 H 0.49855 0.00113 0.74991 1.00000
  H4 H 0.50145 0.99887 0.25009 1.00000
  H5 H 0.99887 0.50145 0.75009 1.00000
  H6 H 0.99936 0.00064 0.75000 1.00000
  Ru1 Ru 0.16667 0.16668 0.49999 1.00000
  Ru2 Ru 0.16668 0.16667 0.99999 1.00000
  Ru3 Ru 0.83333 0.83332 0.50001 1.00000
  Ru4 Ru 0.83332 0.83333 0.00001 1.00000
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