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SmAgH6

Alexandria ALEX

Alex-ID: agm076234716 · Space group: Pm (#6)

Basic Information

Formula
SmAgH6
Alex-ID
agm076234716
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
81.21
ų
Cell a
3.5611
Å
Cell b
6.4800
Å
Cell c
4.4769
Å
α angle
106.43
°
β angle
90.00
°
γ angle
123.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAgH6
Sm
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-28.6229
eV
Raw total energy
-28.6229
eV

Electronic Structure

Indirect band gap
1.6041
eV
Direct band gap
2.1737
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_91_spg121

Decomposition

SmH3 H2 Ag

Computed at

2025-06-26 13:47:14

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: agm076234716).

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 agm076234716
data_agm076234716
_cell_length_a     3.56110
_cell_length_b     6.47997
_cell_length_c     4.47689
_cell_angle_alpha  106.43418
_cell_angle_beta   90.00359
_cell_angle_gamma  123.33178
_cell_volume       81.21379
_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 0.60712 0.05570 0.89081 1.00000
  Ag1 Ag 0.48185 0.43052 0.56596 1.00000
  H1 H 0.06914 0.01769 0.14001 1.00000
  H2 H 0.40240 0.35094 0.94519 1.00000
  H3 H 0.20794 0.76584 0.18226 1.00000
  H4 H 0.82905 0.27763 0.44672 1.00000
  H5 H 0.42659 0.76582 0.18223 1.00000
  H6 H 0.83277 0.78132 0.61202 1.00000
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