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HEAS Data Platform · Materials Science Database

Sc2SiOs

Alexandria ALEX

Alex-ID: agm005708485 · Space group: C2/c (#15)

Basic Information

Formula
Sc2SiOs
Alex-ID
agm005708485
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.11
ų
Cell a
4.7583
Å
Cell b
5.1986
Å
Cell c
7.7867
Å
α angle
76.61
°
β angle
72.21
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SiOs
Sc
4.00 · 50.0%
Si
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3327
eV/atom
Formation energy
-0.3590
eV/atom
Corrected total energy
-61.5037
eV
Raw total energy
-61.5037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
4.9288
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_7598_spg15

Decomposition

Sc2Os ScSiOs Sc5Si3

Computed at

2023-07-13 12:49:01.327711

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: agm005708485).

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 agm005708485
data_agm005708485
_cell_length_a     4.75833
_cell_length_b     5.19863
_cell_length_c     7.78667
_cell_angle_alpha  76.60587
_cell_angle_beta   72.20913
_cell_angle_gamma  62.76429
_cell_volume       162.11029
_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 0.17248 0.22287 0.40634 1.00000
  Sc2 Sc 0.82752 0.77713 0.59366 1.00000
  Sc3 Sc 0.19831 0.72287 0.90634 1.00000
  Sc4 Sc 0.80169 0.27713 0.09366 1.00000
  Si1 Si 0.71523 0.75000 0.25000 1.00000
  Si2 Si 0.28477 0.25000 0.75000 1.00000
  Os1 Os 0.78130 0.25000 0.75000 1.00000
  Os2 Os 0.21870 0.75000 0.25000 1.00000
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