Navigation

HEAS Data Platform · Materials Science Database

SmNiH6

Alexandria ALEX

Alex-ID: agm076233053 · Space group: P-6 (#174)

Basic Information

Formula
SmNiH6
Alex-ID
agm076233053
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
63.80
ų
Cell a
3.5345
Å
Cell b
4.5646
Å
Cell c
4.5667
Å
α angle
59.98
°
β angle
89.99
°
γ angle
89.99
°

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
0.1168
eV/atom
Formation energy
-0.3162
eV/atom
Corrected total energy
-32.4757
eV
Raw total energy
-32.4757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

SmH3 Sm(NiH3)2 H2

Computed at

2025-06-26 03:37:41

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: agm076233053).

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 agm076233053
data_agm076233053
_cell_length_a     3.53454
_cell_length_b     4.56460
_cell_length_c     4.56668
_cell_angle_alpha  59.98262
_cell_angle_beta   89.98605
_cell_angle_gamma  89.98781
_cell_volume       63.79557
_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 0.34383 0.96844 0.71916 1.00000
  Ni1 Ni 0.84327 0.63533 0.38544 1.00000
  H1 H 0.84385 0.97799 0.03983 1.00000
  H2 H 0.84375 0.63878 0.72775 1.00000
  H3 H 0.34365 0.63512 0.38557 1.00000
  H4 H 0.23283 0.30250 0.05166 1.00000
  H5 H 0.45518 0.30254 0.05162 1.00000
  H6 H 0.84365 0.28930 0.38898 1.00000
Get direct link