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ScOsRu2

Alexandria ALEX

Alex-ID: agm002887828 · Space group: I-42d (#122)

Basic Information

Formula
ScOsRu2
Alex-ID
agm002887828
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
140.39
ų
Cell a
7.2912
Å
Cell b
7.2912
Å
Cell c
5.7927
Å
α angle
51.00
°
β angle
51.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScOsRu2
Sc
2.00 · 25.0%
Ru
4.00 · 50.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6645
eV/atom
Formation energy
0.3697
eV/atom
Corrected total energy
-69.2684
eV
Raw total energy
-69.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Os2Ru ScOs2 ScRu2

Computed at

2016-12-19 06:53:53

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: agm002887828).

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 agm002887828
data_agm002887828
_cell_length_a     7.29118
_cell_length_b     7.29118
_cell_length_c     5.79265
_cell_angle_alpha  50.99801
_cell_angle_beta   50.99801
_cell_angle_gamma  90.00000
_cell_volume       140.39178
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.67290 0.12500 0.25000 1.00000
  Ru2 Ru 0.07710 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.32710 0.75000 1.00000
  Ru4 Ru 0.87500 0.92290 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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