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Sm2Sc2Os3

Alexandria ALEX

Alex-ID: agm009628239 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Sc2Os3
Alex-ID
agm009628239
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
149.09
ų
Cell a
8.5068
Å
Cell b
8.5068
Å
Cell c
8.5068
Å
α angle
31.49
°
β angle
31.49
°
γ angle
31.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Sc2Os3
Sm
2.00 · 28.6%
Sc
2.00 · 28.6%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-56.5140
eV
Raw total energy
-56.5140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Sc5Os3 Sm5Os2 ScOs2

Computed at

2024-06-01 13:14:13.195452

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: agm009628239).

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 agm009628239
data_agm009628239
_cell_length_a     8.50680
_cell_length_b     8.50680
_cell_length_c     8.50680
_cell_angle_alpha  31.48693
_cell_angle_beta   31.48693
_cell_angle_gamma  31.48693
_cell_volume       149.09111
_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 0.87833 0.87833 0.87833 1.00000
  Sm2 Sm 0.12167 0.12167 0.12167 1.00000
  Sc1 Sc 0.62902 0.62902 0.62902 1.00000
  Sc2 Sc 0.37098 0.37098 0.37098 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.74206 0.74206 0.74206 1.00000
  Os3 Os 0.25794 0.25794 0.25794 1.00000
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