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SmH5Os

Alexandria ALEX

Alex-ID: agm005779873 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
SmH5Os
Alex-ID
agm005779873
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.96
ų
Cell a
4.6348
Å
Cell b
4.6348
Å
Cell c
7.2766
Å
α angle
66.90
°
β angle
66.90
°
γ angle
65.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH5Os
Sm
2.00 · 14.3%
H
10.00 · 71.4%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-69.6535
eV
Raw total energy
-69.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6133
Total magnetisation
-0.2008
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

SmH5Os

Computed at

2023-07-10 01:00:02.078394

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: agm005779873).

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 agm005779873
data_agm005779873
_cell_length_a     4.63482
_cell_length_b     4.63482
_cell_length_c     7.27663
_cell_angle_alpha  66.90358
_cell_angle_beta   66.90357
_cell_angle_gamma  65.67554
_cell_volume       125.95968
_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 0.49999 0.50001 0.75000 1.00000
  Sm2 Sm 0.50001 0.49999 0.25000 1.00000
  H1 H 0.41783 0.91704 0.91640 1.00000
  H2 H 0.41792 0.91637 0.41668 1.00000
  H3 H 0.91704 0.41783 0.41640 1.00000
  H4 H 0.99992 0.00008 0.75000 1.00000
  H5 H 0.08363 0.58208 0.08332 1.00000
  H6 H 0.91637 0.41792 0.91668 1.00000
  H7 H 0.00008 0.99992 0.25000 1.00000
  H8 H 0.08296 0.58217 0.58360 1.00000
  H9 H 0.58208 0.08363 0.58332 1.00000
  H10 H 0.58217 0.08296 0.08360 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
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