Navigation

HEAS Data Platform · Materials Science Database

Sc5Os3

Alexandria ALEX

Alex-ID: agm003218445 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc5Os3
Alex-ID
agm003218445
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
305.50
ų
Cell a
7.8124
Å
Cell b
7.8124
Å
Cell c
5.7799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Os3
Os
6.00 · 37.5%
Sc
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-135.7388
eV
Raw total energy
-135.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Sc5Os3

Computed at

2021-12-06 18:59:18.324954

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: agm003218445).

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 agm003218445
data_agm003218445
_cell_length_a     7.81237
_cell_length_b     7.81235
_cell_length_c     5.77986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  59.99963
_cell_volume       305.49975
_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
  Os1 Os 0.60342 0.39659 0.75000 1.00000
  Os2 Os 0.39659 0.60341 0.25000 1.00000
  Os3 Os 0.39659 1.00000 0.75000 1.00000
  Os4 Os 0.00000 0.39658 0.25000 1.00000
  Os5 Os 0.60342 1.00000 0.25000 1.00000
  Os6 Os 0.00001 0.60342 0.75000 1.00000
  Sc1 Sc 0.74069 0.25932 0.25000 1.00000
  Sc2 Sc 0.25932 0.74068 0.75000 1.00000
  Sc3 Sc 0.25932 1.00000 0.25000 1.00000
  Sc4 Sc 0.00000 0.25932 0.75000 1.00000
  Sc5 Sc 0.66667 0.66666 0.00000 1.00000
  Sc6 Sc 0.66667 0.66666 0.50000 1.00000
  Sc7 Sc 0.33334 0.33333 0.00000 1.00000
  Sc8 Sc 0.33334 0.33333 0.50000 1.00000
  Sc9 Sc 0.74069 0.00000 0.75000 1.00000
  Sc10 Sc 0.00001 0.74068 0.25000 1.00000
Get direct link