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SmH6Pd

Alexandria ALEX

Alex-ID: agm079349342 · Space group: Cm (#8)

Basic Information

Formula
SmH6Pd
Alex-ID
agm079349342
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.46
ų
Cell a
3.7077
Å
Cell b
4.8846
Å
Cell c
4.2636
Å
α angle
87.69
°
β angle
115.78
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH6Pd
Sm
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.3207
eV/atom
Corrected total energy
-31.9201
eV
Raw total energy
-31.9201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

SmH4Pd H2

Computed at

2025-06-26 10:42:01

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: agm079349342).

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 agm079349342
data_agm079349342
_cell_length_a     3.70772
_cell_length_b     4.88465
_cell_length_c     4.26355
_cell_angle_alpha  87.69099
_cell_angle_beta   115.78048
_cell_angle_gamma  90.00862
_cell_volume       69.46188
_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 0.58880 0.93847 0.95878 1.00000
  H1 H 0.74841 0.46299 0.27825 1.00000
  H2 H 0.45792 0.36402 0.69674 1.00000
  H3 H 0.91307 0.96886 0.60729 1.00000
  H4 H 0.18261 0.15074 0.14633 1.00000
  H5 H 0.05207 0.60803 0.88569 1.00000
  H6 H 0.30617 0.78825 0.39379 1.00000
  Pd1 Pd 0.25096 0.46863 0.28312 1.00000
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