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SmH6Ru

Alexandria ALEX

Alex-ID: agm076184013 · Space group: P1 (#1)

Basic Information

Formula
SmH6Ru
Alex-ID
agm076184013
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
70.10
ų
Cell a
4.0195
Å
Cell b
4.4480
Å
Cell c
4.5671
Å
α angle
88.36
°
β angle
88.97
°
γ angle
59.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH6Ru
Sm
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1725
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-35.8731
eV
Raw total energy
-35.8731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

SmH5Ru H2

Computed at

2025-06-26 04:31:20

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: agm076184013).

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 agm076184013
data_agm076184013
_cell_length_a     4.01946
_cell_length_b     4.44798
_cell_length_c     4.56710
_cell_angle_alpha  88.35541
_cell_angle_beta   88.97281
_cell_angle_gamma  59.19573
_cell_volume       70.10375
_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
  Sm1 Sm 0.14763 0.13841 0.03166 1.00000
  H1 H 0.11757 0.42329 0.53348 1.00000
  H2 H 0.64275 0.61145 0.80135 1.00000
  H3 H 0.64273 0.15099 0.27987 1.00000
  H4 H 0.14176 0.85040 0.52726 1.00000
  H5 H 0.66396 0.12402 0.78770 1.00000
  H6 H 0.66202 0.62072 0.25780 1.00000
  Ru1 Ru 0.73158 0.83071 0.53088 1.00000
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