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SmHS2

Alexandria ALEX

Alex-ID: agm080230308 · Space group: Fdd2 (#43)

Basic Information

Formula
SmHS2
Alex-ID
agm080230308
Elements
3
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
333.49
ų
Cell a
8.8528
Å
Cell b
8.0776
Å
Cell c
7.1162
Å
α angle
70.95
°
β angle
59.60
°
γ angle
49.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHS2
Sm
4.00 · 25.0%
H
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.6961
eV/atom
Corrected total energy
-92.0109
eV
Raw total energy
-86.7032
eV

Electronic Structure

Indirect band gap
2.2790
eV
Direct band gap
2.2790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_768_spg9

Decomposition

H2S Sm2S3

Computed at

2025-03-30 14:52:08

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: agm080230308).

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 agm080230308
data_agm080230308
_cell_length_a     8.85281
_cell_length_b     8.07764
_cell_length_c     7.11617
_cell_angle_alpha  70.95388
_cell_angle_beta   59.59713
_cell_angle_gamma  49.44899
_cell_volume       333.48519
_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 0.25105 0.78983 0.12659 1.00000
  Sm2 Sm 0.12341 0.41747 0.99895 1.00000
  Sm3 Sm 0.46017 0.99895 0.41747 1.00000
  Sm4 Sm 0.83253 0.12659 0.78983 1.00000
  H1 H 0.91459 0.73496 0.57978 1.00000
  H2 H 0.51504 0.33541 0.47932 1.00000
  H3 H 0.77068 0.57978 0.73496 1.00000
  H4 H 0.67022 0.47932 0.33541 1.00000
  S1 S 0.07144 0.70356 0.60779 1.00000
  S2 S 0.54644 0.17856 0.63280 1.00000
  S3 S 0.61720 0.60779 0.70356 1.00000
  S4 S 0.64221 0.63280 0.17856 1.00000
  S5 S 0.90946 0.83309 0.13729 1.00000
  S6 S 0.11271 0.12984 0.34054 1.00000
  S7 S 0.12016 0.13729 0.83309 1.00000
  S8 S 0.41691 0.34054 0.12984 1.00000
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