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SmH6Pd

Alexandria ALEX

Alex-ID: agm076035293 · Space group: F-43m (#216)

Basic Information

Formula
SmH6Pd
Alex-ID
agm076035293
Elements
3
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
83.26
ų
Cell a
4.8958
Å
Cell b
4.8973
Å
Cell c
4.8948
Å
α angle
89.88
°
β angle
119.84
°
γ angle
120.00
°

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
0.1009
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-31.8452
eV
Raw total energy
-31.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

SmH4Pd H2

Computed at

2025-05-27 04:37:22

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: agm076035293).

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 agm076035293
data_agm076035293
_cell_length_a     4.89577
_cell_length_b     4.89726
_cell_length_c     4.89475
_cell_angle_alpha  89.88282
_cell_angle_beta   119.84466
_cell_angle_gamma  120.00447
_cell_volume       83.25572
_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 0.12480 0.81202 0.93851 1.00000
  H1 H 0.62655 0.81775 0.44237 1.00000
  H2 H 0.62441 0.81607 0.93346 1.00000
  H3 H 0.13469 0.81778 0.44330 1.00000
  H4 H 0.11530 0.30733 0.93124 1.00000
  H5 H 0.62574 0.30892 0.44149 1.00000
  H6 H 0.62347 0.30753 0.93235 1.00000
  Pd1 Pd 0.62504 0.06260 0.68728 1.00000
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