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Sc2Os3

Alexandria ALEX

Alex-ID: agm005408564 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Os3
Alex-ID
agm005408564
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.80
ų
Cell a
5.3388
Å
Cell b
5.3388
Å
Cell c
5.3388
Å
α angle
49.47
°
β angle
49.47
°
γ angle
49.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Os3
Sc
2.00 · 40.0%
Os
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.1500
eV/atom
Corrected total energy
-47.1021
eV
Raw total energy
-47.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_97_spg166

Decomposition

Sc5Os3 ScOs2

Computed at

2023-03-17 21:01:05.847767

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: agm005408564).

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 agm005408564
data_agm005408564
_cell_length_a     5.33879
_cell_length_b     5.33879
_cell_length_c     5.33879
_cell_angle_alpha  49.46894
_cell_angle_beta   49.46894
_cell_angle_gamma  49.46894
_cell_volume       80.79943
_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
  Sc1 Sc 0.60362 0.60362 0.60362 1.00000
  Sc2 Sc 0.39638 0.39638 0.39638 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.80594 0.80594 0.80594 1.00000
  Os3 Os 0.19406 0.19406 0.19406 1.00000
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