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SmNiH6

Alexandria ALEX

Alex-ID: agm095286820 · Space group: P3m1 (#156)

Basic Information

Formula
SmNiH6
Alex-ID
agm095286820
Elements
3
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
73.29
ų
Cell a
4.5624
Å
Cell b
4.5624
Å
Cell c
4.0642
Å
α angle
90.03
°
β angle
89.97
°
γ angle
119.97
°

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
0.1210
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-32.4414
eV
Raw total energy
-32.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1413
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

SmH3 Sm(NiH3)2 H2

Computed at

2025-06-26 17:32:16

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: agm095286820).

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 agm095286820
data_agm095286820
_cell_length_a     4.56245
_cell_length_b     4.56245
_cell_length_c     4.06424
_cell_angle_alpha  90.02535
_cell_angle_beta   89.97465
_cell_angle_gamma  119.97463
_cell_volume       73.28527
_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 0.87647 0.12353 0.97349 1.00000
  Ni1 Ni 0.54291 0.45709 0.29609 1.00000
  H1 H 0.71336 0.28664 0.48983 1.00000
  H2 H 0.20162 0.28699 0.48944 1.00000
  H3 H 0.71301 0.79838 0.48944 1.00000
  H4 H 0.37661 0.62339 0.08491 1.00000
  H5 H 0.37685 0.12424 0.08532 1.00000
  H6 H 0.87576 0.62315 0.08532 1.00000
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