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Sc4Os

Alexandria ALEX

Alex-ID: agm005408917 · Space group: I4/m (#87)

Basic Information

Formula
Sc4Os
Alex-ID
agm005408917
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
104.87
ų
Cell a
5.2013
Å
Cell b
5.2013
Å
Cell c
5.2013
Å
α angle
103.95
°
β angle
103.95
°
γ angle
121.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Os
Sc
4.00 · 80.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-0.1118
eV/atom
Corrected total energy
-37.1148
eV
Raw total energy
-37.1148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.2097
Total magnetisation
0.0116
μB

Additional Information

Prototype ID

AB4_275_spg87

Decomposition

Sc44Os7 Sc11Os4

Computed at

2023-03-17 20:47:17.416831

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: agm005408917).

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 agm005408917
data_agm005408917
_cell_length_a     5.20132
_cell_length_b     5.20132
_cell_length_c     5.20132
_cell_angle_alpha  103.94826
_cell_angle_beta   103.94826
_cell_angle_gamma  121.19208
_cell_volume       104.86617
_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 0.35876 0.81023 0.16899 1.00000
  Sc2 Sc 0.18977 0.35876 0.54852 1.00000
  Sc3 Sc 0.64124 0.18977 0.83101 1.00000
  Sc4 Sc 0.81023 0.64124 0.45148 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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