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SmCu2H6S

Alexandria ALEX

Alex-ID: agm007669262 · Space group: P-1 (#2)

Basic Information

Formula
SmCu2H6S
Alex-ID
agm007669262
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.63
ų
Cell a
4.3197
Å
Cell b
4.7703
Å
Cell c
6.4286
Å
α angle
118.49
°
β angle
114.77
°
γ angle
76.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu2H6S
Sm
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3459
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-38.7001
eV
Raw total energy
-38.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_225_spg2

Decomposition

SmHS CuH4 Cu

Computed at

2024-08-07 22:37:35.648416

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: agm007669262).

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 agm007669262
data_agm007669262
_cell_length_a     4.31965
_cell_length_b     4.77034
_cell_length_c     6.42864
_cell_angle_alpha  118.49117
_cell_angle_beta   114.77138
_cell_angle_gamma  76.57854
_cell_volume       105.62748
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.99470 0.20818 0.43411 1.00000
  Cu2 Cu 0.00530 0.79182 0.56589 1.00000
  H1 H 0.28181 0.03307 0.61917 1.00000
  H2 H 0.10095 0.36714 0.09661 1.00000
  H3 H 0.70705 0.50591 0.40348 1.00000
  H4 H 0.71819 0.96693 0.38083 1.00000
  H5 H 0.89905 0.63286 0.90339 1.00000
  H6 H 0.29295 0.49409 0.59652 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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