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SmFe5H6

Alexandria ALEX

Alex-ID: agm007346779 · Space group: P3m1 (#156)

Basic Information

Formula
SmFe5H6
Alex-ID
agm007346779
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
104.70
ų
Cell a
5.3292
Å
Cell b
5.3292
Å
Cell c
4.2568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe5H6
Sm
1.00 · 8.3%
Fe
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-68.0648
eV
Raw total energy
-68.0648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2667
Total magnetisation
11.3999
μB

Additional Information

Prototype ID

AB5C6_12_spg156

Decomposition

FeH SmFeH5 Fe

Computed at

2024-07-09 19:27:00.651977

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: agm007346779).

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 agm007346779
data_agm007346779
_cell_length_a     5.32918
_cell_length_b     5.32918
_cell_length_c     4.25680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.69726
_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 0.00000 0.00000 0.94755 1.00000
  Fe1 Fe 0.99761 0.49881 0.45122 1.00000
  Fe2 Fe 0.50119 0.49881 0.45122 1.00000
  Fe3 Fe 0.50119 0.00239 0.45122 1.00000
  Fe4 Fe 0.33333 0.66667 0.00655 1.00000
  Fe5 Fe 0.66667 0.33333 0.00628 1.00000
  H1 H 0.99821 0.49911 0.84627 1.00000
  H2 H 0.50089 0.49911 0.84627 1.00000
  H3 H 0.50089 0.00179 0.84627 1.00000
  H4 H 0.72874 0.86437 0.45097 1.00000
  H5 H 0.13563 0.86437 0.45097 1.00000
  H6 H 0.13563 0.27126 0.45097 1.00000
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