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Sm3H3S

Alexandria ALEX

Alex-ID: agm006442016 · Space group: R-3 (#148)

Basic Information

Formula
Sm3H3S
Alex-ID
agm006442016
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
247.65
ų
Cell a
7.4305
Å
Cell b
7.4305
Å
Cell c
7.4305
Å
α angle
53.74
°
β angle
53.74
°
γ angle
53.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3H3S
Sm
6.00 · 42.9%
H
6.00 · 42.9%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.1537
eV/atom
Corrected total energy
-72.1864
eV
Raw total energy
-70.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Sm6S5 SmH2 Sm

Computed at

2024-02-27 14:41:41.547830

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: agm006442016).

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 agm006442016
data_agm006442016
_cell_length_a     7.43046
_cell_length_b     7.43046
_cell_length_c     7.43046
_cell_angle_alpha  53.74213
_cell_angle_beta   53.74213
_cell_angle_gamma  53.74213
_cell_volume       247.64844
_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 0.42096 0.08921 0.75766 1.00000
  Sm2 Sm 0.75766 0.42096 0.08921 1.00000
  Sm3 Sm 0.08921 0.75766 0.42096 1.00000
  Sm4 Sm 0.91079 0.24234 0.57904 1.00000
  Sm5 Sm 0.24234 0.57904 0.91079 1.00000
  Sm6 Sm 0.57904 0.91079 0.24234 1.00000
  H1 H 0.21379 0.87564 0.54073 1.00000
  H2 H 0.87564 0.54073 0.21379 1.00000
  H3 H 0.54073 0.21379 0.87564 1.00000
  H4 H 0.45927 0.78621 0.12436 1.00000
  H5 H 0.12436 0.45927 0.78621 1.00000
  H6 H 0.78621 0.12436 0.45927 1.00000
  S1 S 0.66675 0.66675 0.66675 1.00000
  S2 S 0.33325 0.33325 0.33325 1.00000
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