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Sm4Os3

Alexandria ALEX

Alex-ID: agm010113641 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Os3
Alex-ID
agm010113641
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.25
ų
Cell a
6.9576
Å
Cell b
6.9576
Å
Cell c
8.4226
Å
α angle
58.04
°
β angle
58.04
°
γ angle
33.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Os3
Sm
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-52.5670
eV
Raw total energy
-52.5670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
7.8427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_33_spg2

Decomposition

Sm5Os2 SmOs2

Computed at

2024-06-01 17:39:54.251683

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: agm010113641).

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 agm010113641
data_agm010113641
_cell_length_a     6.95759
_cell_length_b     6.95759
_cell_length_c     8.42255
_cell_angle_alpha  58.04091
_cell_angle_beta   58.04091
_cell_angle_gamma  33.65187
_cell_volume       188.24757
_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 0.25018 0.25018 0.29742 1.00000
  Sm2 Sm 0.74982 0.74982 0.70258 1.00000
  Sm3 Sm 0.51691 0.51691 0.24574 1.00000
  Sm4 Sm 0.48309 0.48309 0.75426 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.80356 0.80356 0.01591 1.00000
  Os3 Os 0.19644 0.19644 0.98409 1.00000
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