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SmNiH6

Alexandria ALEX

Alex-ID: agm079743734 · Space group: F-43m (#216)

Basic Information

Formula
SmNiH6
Alex-ID
agm079743734
Elements
3
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
77.06
ų
Cell a
4.7783
Å
Cell b
4.7748
Å
Cell c
4.7782
Å
α angle
120.02
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNiH6
Sm
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.3573
eV/atom
Corrected total energy
-32.8043
eV
Raw total energy
-32.8043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

SmH3 Sm(NiH3)2 H2

Computed at

2025-06-26 10:19:40

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: agm079743734).

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 agm079743734
data_agm079743734
_cell_length_a     4.77829
_cell_length_b     4.77480
_cell_length_c     4.77815
_cell_angle_alpha  120.02003
_cell_angle_beta   89.99772
_cell_angle_gamma  120.00664
_cell_volume       77.05594
_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 0.18762 0.87501 0.06246 1.00000
  Ni1 Ni 0.93748 0.37504 0.31256 1.00000
  H1 H 0.16888 0.83779 0.54377 1.00000
  H2 H 0.70627 0.91231 0.08137 1.00000
  H3 H 0.16824 0.37465 0.08115 1.00000
  H4 H 0.16862 0.37486 0.54342 1.00000
  H5 H 0.70649 0.37525 0.08160 1.00000
  H6 H 0.70639 0.37509 0.54366 1.00000
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