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SmNi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007458417 · Space group: P-1 (#2)

Basic Information

Formula
SmNi(H4Pd)2
Alex-ID
agm007458417
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.54
ų
Cell a
4.3082
Å
Cell b
4.5684
Å
Cell c
6.0883
Å
α angle
93.53
°
β angle
89.55
°
γ angle
117.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNi(H4Pd)2
Sm
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.2650
eV/atom
Corrected total energy
-49.9905
eV
Raw total energy
-49.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

SmH4Pd3 SmH4Pd H4Pd Sm(NiH3)2

Computed at

2024-03-26 09:48:27.554972

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: agm007458417).

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 agm007458417
data_agm007458417
_cell_length_a     4.30821
_cell_length_b     4.56838
_cell_length_c     6.08835
_cell_angle_alpha  93.52890
_cell_angle_beta   89.54631
_cell_angle_gamma  117.00184
_cell_volume       106.53631
_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 0.72999 0.07855 0.10288 1.00000
  Ni1 Ni 0.73031 0.07846 0.60298 1.00000
  H1 H 0.38277 0.40645 0.15250 1.00000
  H2 H 0.79700 0.83968 0.42618 1.00000
  H3 H 0.07700 0.75068 0.05327 1.00000
  H4 H 0.66330 0.31740 0.77951 1.00000
  H5 H 0.03973 0.10002 0.76384 1.00000
  H6 H 0.42088 0.05726 0.44211 1.00000
  H7 H 0.48156 0.75229 0.73011 1.00000
  H8 H 0.97869 0.40478 0.47571 1.00000
  Pd1 Pd 0.04393 0.71090 0.77534 1.00000
  Pd2 Pd 0.41634 0.44618 0.43039 1.00000
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