Navigation

HEAS Data Platform · Materials Science Database

Sc4Os5

Alexandria ALEX

Alex-ID: agm005524697 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc4Os5
Alex-ID
agm005524697
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
300.40
ų
Cell a
8.0714
Å
Cell b
8.0714
Å
Cell c
5.3243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Os5
Sc
8.00 · 44.4%
Os
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4458
eV/atom
Formation energy
0.0592
eV/atom
Corrected total energy
-161.8835
eV
Raw total energy
-161.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
18.2711
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Sc5Os3 ScOs2

Computed at

2023-08-13 15:59:08

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: agm005524697).

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 agm005524697
data_agm005524697
_cell_length_a     8.07144
_cell_length_b     8.07144
_cell_length_c     5.32434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       300.39942
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.62448 0.37552 0.25000 1.00000
  Sc4 Sc 0.00000 0.62448 0.25000 1.00000
  Sc5 Sc 0.37552 0.00000 0.25000 1.00000
  Sc6 Sc 0.37552 0.62448 0.75000 1.00000
  Sc7 Sc 0.00000 0.37552 0.75000 1.00000
  Sc8 Sc 0.62448 0.00000 0.75000 1.00000
  Os1 Os 0.30363 0.69637 0.25000 1.00000
  Os2 Os 0.00000 0.30363 0.25000 1.00000
  Os3 Os 0.69637 0.00000 0.25000 1.00000
  Os4 Os 0.69637 0.30363 0.75000 1.00000
  Os5 Os 0.00000 0.69637 0.75000 1.00000
  Os6 Os 0.30363 0.00000 0.75000 1.00000
  Os7 Os 0.33333 0.33333 0.00000 1.00000
  Os8 Os 0.66667 0.66667 0.50000 1.00000
  Os9 Os 0.66667 0.66667 0.00000 1.00000
  Os10 Os 0.33333 0.33333 0.50000 1.00000
Get direct link