Sr6Sc2Ni(OsO6)3

Alexandria ALEX

Alex-ID: agm010896882 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula

Sr6Sc2Ni(OsO6)3

Alex-ID

agm010896882

Elements

Sites

Space group

P3m1 (#156)

Crystal system

trigonal

Volume

405.41

Å³

Cell a

5.7207

Cell b

5.7207

Cell c

14.3039

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Sc2Ni(OsO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0583

eV/atom

Formation energy

-2.6096

eV/atom

Corrected total energy

-229.8075

Raw total energy

-215.0023

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.2250

Total magnetisation

4.0185

μB

Additional Information

Prototype ID

AB2C3D6E18_6_spg156

Decomposition

Sr2NiOsO6 Sr2ScOsO6

Computed at

2025-02-06 00:14:52

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: agm010896882).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010896882
data_agm010896882
_cell_length_a     5.72074
_cell_length_b     5.72074
_cell_length_c     14.30392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       405.40636
_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
  Sr1 Sr 0.66667 0.33333 0.55817 1.00000
  Sr2 Sr 0.00000 0.00000 0.39080 1.00000
  Sr3 Sr 0.00000 0.00000 0.10175 1.00000
  Sr4 Sr 0.66667 0.33333 0.90364 1.00000
  Sr5 Sr 0.33333 0.66667 0.26804 1.00000
  Sr6 Sr 0.33333 0.66667 0.74101 1.00000
  Sc1 Sc 0.33333 0.66667 0.49464 1.00000
  Sc2 Sc 0.33333 0.66667 0.00177 1.00000
  Ni1 Ni 0.66667 0.33333 0.34507 1.00000
  Os1 Os 0.00000 0.00000 0.66603 1.00000
  Os2 Os 0.00000 0.00000 0.84271 1.00000
  Os3 Os 0.66667 0.33333 0.15990 1.00000
  O1 O 0.50620 0.49380 0.08258 1.00000
  O2 O 0.50620 0.01240 0.08258 1.00000
  O3 O 0.98760 0.49380 0.08258 1.00000
  O4 O 0.16202 0.83798 0.91810 1.00000
  O5 O 0.16202 0.32404 0.91810 1.00000
  O6 O 0.67596 0.83798 0.91810 1.00000
  O7 O 0.16285 0.83715 0.59384 1.00000
  O8 O 0.16285 0.32570 0.59384 1.00000
  O9 O 0.67430 0.83715 0.59384 1.00000
  O10 O 0.49964 0.50036 0.41778 1.00000
  O11 O 0.49964 0.99927 0.41778 1.00000
  O12 O 0.00073 0.50036 0.41778 1.00000
  O13 O 0.82656 0.17344 0.24010 1.00000
  O14 O 0.82656 0.65311 0.24010 1.00000
  O15 O 0.34689 0.17344 0.24010 1.00000
  O16 O 0.83764 0.16236 0.75626 1.00000
  O17 O 0.83764 0.67527 0.75626 1.00000
  O18 O 0.32473 0.16236 0.75626 1.00000

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