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Zr6Sc8Os

Alexandria ALEX

Alex-ID: agm072139149 · Space group: R-3 (#148)

Basic Information

Formula
Zr6Sc8Os
Alex-ID
agm072139149
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
353.31
ų
Cell a
7.3568
Å
Cell b
7.3568
Å
Cell c
7.3568
Å
α angle
72.70
°
β angle
72.70
°
γ angle
72.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Sc8Os
Zr
6.00 · 40.0%
Sc
8.00 · 53.3%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-113.0662
eV
Raw total energy
-113.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

ZrSc2 Zr3Sc Sc11Os4

Computed at

2024-10-07 06:41:02.654730

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: agm072139149).

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 agm072139149
data_agm072139149
_cell_length_a     7.35677
_cell_length_b     7.35677
_cell_length_c     7.35677
_cell_angle_alpha  72.70339
_cell_angle_beta   72.70339
_cell_angle_gamma  72.70339
_cell_volume       353.30559
_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
  Zr1 Zr 0.19429 0.60858 0.45384 1.00000
  Zr2 Zr 0.45384 0.19429 0.60858 1.00000
  Zr3 Zr 0.60858 0.45384 0.19429 1.00000
  Zr4 Zr 0.80571 0.39142 0.54616 1.00000
  Zr5 Zr 0.54616 0.80571 0.39142 1.00000
  Zr6 Zr 0.39142 0.54616 0.80571 1.00000
  Sc1 Sc 0.24838 0.24838 0.24838 1.00000
  Sc2 Sc 0.75162 0.75162 0.75162 1.00000
  Sc3 Sc 0.87437 0.04347 0.34903 1.00000
  Sc4 Sc 0.34903 0.87437 0.04347 1.00000
  Sc5 Sc 0.04347 0.34903 0.87437 1.00000
  Sc6 Sc 0.12563 0.95653 0.65097 1.00000
  Sc7 Sc 0.65097 0.12563 0.95653 1.00000
  Sc8 Sc 0.95653 0.65097 0.12563 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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