Navigation

HEAS Data Platform · Materials Science Database

SmScOs

Alexandria ALEX

Alex-ID: agm005644540 · Space group: P-62m (#189)

Basic Information

Formula
SmScOs
Alex-ID
agm005644540
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
400.70
ų
Cell a
7.3706
Å
Cell b
8.5105
Å
Cell c
8.5105
Å
α angle
60.10
°
β angle
64.34
°
γ angle
64.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmScOs
Sm
6.00 · 33.3%
Sc
6.00 · 33.3%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.2790
eV/atom
Corrected total energy
-138.7309
eV
Raw total energy
-138.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.3339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Sc5Os3 Sm5Os2

Computed at

2023-06-18 10:05:36.198686

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: agm005644540).

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 agm005644540
data_agm005644540
_cell_length_a     7.37059
_cell_length_b     8.51049
_cell_length_c     8.51049
_cell_angle_alpha  60.09719
_cell_angle_beta   64.34001
_cell_angle_gamma  64.34001
_cell_volume       400.70146
_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 0.16865 0.04223 0.54223 1.00000
  Sm2 Sm 0.75311 0.95777 0.45777 1.00000
  Sm3 Sm 0.33788 0.75004 0.25004 1.00000
  Sm4 Sm 0.33795 0.24996 0.74996 1.00000
  Sm5 Sm 0.75323 0.45764 0.95764 1.00000
  Sm6 Sm 0.16850 0.54236 0.04236 1.00000
  Sc1 Sc 0.00270 0.00000 0.00000 1.00000
  Sc2 Sc 0.00270 0.50000 0.50000 1.00000
  Sc3 Sc 0.75332 0.37550 0.37526 1.00000
  Sc4 Sc 0.50408 0.62450 0.62474 1.00000
  Sc5 Sc 0.50408 0.12474 0.12450 1.00000
  Sc6 Sc 0.75332 0.87526 0.87550 1.00000
  Os1 Os 0.75349 0.24990 0.74990 1.00000
  Os2 Os 0.75328 0.75010 0.25010 1.00000
  Os3 Os 0.08661 0.16686 0.16657 1.00000
  Os4 Os 0.42005 0.83314 0.83343 1.00000
  Os5 Os 0.42005 0.33343 0.33314 1.00000
  Os6 Os 0.08661 0.66657 0.66686 1.00000
Get direct link