Navigation

HEAS Data Platform · Materials Science Database

Sc8Os(RuPb)3

Alexandria ALEX

Alex-ID: agm064890744 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc8Os(RuPb)3
Alex-ID
agm064890744
Elements
4
Sites
15
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
314.71
ų
Cell a
6.6166
Å
Cell b
6.6166
Å
Cell c
7.1885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Os(RuPb)3
Sc
8.00 · 53.3%
Os
1.00 · 6.7%
Ru
3.00 · 20.0%
Pb
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.4695
eV/atom
Corrected total energy
-107.8763
eV
Raw total energy
-107.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.2957
Total magnetisation
0.3448
μB

Additional Information

Prototype ID

AB3C3D8_30_spg123

Decomposition

Sc5Pb3 Sc3Ru2 Sc2OsPb Sc4Ru3Pb

Computed at

2025-03-13 00:06:02

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: agm064890744).

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 agm064890744
data_agm064890744
_cell_length_a     6.61657
_cell_length_b     6.61657
_cell_length_c     7.18850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.70539
_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 0.24658 0.75342 0.28757 1.00000
  Sc2 Sc 0.75342 0.24658 0.71243 1.00000
  Sc3 Sc 0.75342 0.24658 0.28757 1.00000
  Sc4 Sc 0.24658 0.75342 0.71243 1.00000
  Sc5 Sc 0.24658 0.24658 0.28757 1.00000
  Sc6 Sc 0.75342 0.75342 0.71243 1.00000
  Sc7 Sc 0.75342 0.75342 0.28757 1.00000
  Sc8 Sc 0.24658 0.24658 0.71243 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
Get direct link