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ScTiOs

Alexandria ALEX

Alex-ID: agm005691075 · Space group: Imma (#74)

Basic Information

Formula
ScTiOs
Alex-ID
agm005691075
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.21
ų
Cell a
5.2304
Å
Cell b
5.2304
Å
Cell c
5.2304
Å
α angle
96.75
°
β angle
115.76
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiOs
Sc
2.00 · 33.3%
Ti
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-53.3591
eV
Raw total energy
-53.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.0035
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ti5Os2 Ti3Os2 Sc11Os4

Computed at

2023-06-18 10:01:42.446268

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: agm005691075).

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 agm005691075
data_agm005691075
_cell_length_a     5.23044
_cell_length_b     5.23044
_cell_length_c     5.23044
_cell_angle_alpha  96.74721
_cell_angle_beta   115.75743
_cell_angle_gamma  116.61216
_cell_volume       106.21168
_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 0.25000 0.10848 0.35848 1.00000
  Sc2 Sc 0.75000 0.89152 0.64152 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
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