Sr6ScTi(BO3)6

Alexandria ALEX

Alex-ID: agm010831335 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Sr6ScTi(BO3)6

Alex-ID

agm010831335

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

399.42

Å³

Cell a

7.7154

Cell b

7.7154

Cell c

7.7154

α angle

105.24

β angle

105.24

γ angle

105.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6ScTi(BO3)6

6.00 · 18.8%

1.00 · 3.1%

6.00 · 18.8%

18.00 · 56.3%

Energy & Stability

Energy above hull

0.0235

eV/atom

Formation energy

-3.2643

eV/atom

Corrected total energy

-258.1330

Raw total energy

-245.4918

Electronic Structure

Indirect band gap

0.1648

Direct band gap

0.1680

DOS at Fermi level

6.9034

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

ABC6D6E18_2_spg148

Decomposition

Sr3Sc2Ti3O12 Sr3Sc(BO3)3 Sr(BO2)2 Sr2B2O5 TiB2

Computed at

2024-12-20 21:02:03

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: agm010831335).

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 agm010831335
data_agm010831335
_cell_length_a     7.71544
_cell_length_b     7.71544
_cell_length_c     7.71544
_cell_angle_alpha  105.24254
_cell_angle_beta   105.24254
_cell_angle_gamma  105.24254
_cell_volume       399.41902
_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 0.65210 0.26374 0.16275 1.00000
  Sr2 Sr 0.16275 0.65210 0.26374 1.00000
  Sr3 Sr 0.26374 0.16275 0.65210 1.00000
  Sr4 Sr 0.34790 0.73626 0.83725 1.00000
  Sr5 Sr 0.83725 0.34790 0.73626 1.00000
  Sr6 Sr 0.73626 0.83725 0.34790 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  B1 B 0.62721 0.95525 0.71027 1.00000
  B2 B 0.71027 0.62721 0.95525 1.00000
  B3 B 0.95525 0.71027 0.62721 1.00000
  B4 B 0.28973 0.37279 0.04475 1.00000
  B5 B 0.04475 0.28973 0.37279 1.00000
  B6 B 0.37279 0.04475 0.28973 1.00000
  O1 O 0.56686 0.50497 0.77820 1.00000
  O2 O 0.77820 0.56686 0.50497 1.00000
  O3 O 0.17659 0.98468 0.25922 1.00000
  O4 O 0.98468 0.25922 0.17659 1.00000
  O5 O 0.25922 0.17659 0.98468 1.00000
  O6 O 0.74078 0.82341 0.01532 1.00000
  O7 O 0.82341 0.01532 0.74078 1.00000
  O8 O 0.01532 0.74078 0.82341 1.00000
  O9 O 0.44995 0.92805 0.19255 1.00000
  O10 O 0.92805 0.19255 0.44995 1.00000
  O11 O 0.19255 0.44995 0.92805 1.00000
  O12 O 0.55005 0.07195 0.80745 1.00000
  O13 O 0.07195 0.80745 0.55005 1.00000
  O14 O 0.80745 0.55005 0.07195 1.00000
  O15 O 0.49503 0.22180 0.43314 1.00000
  O16 O 0.22180 0.43314 0.49503 1.00000
  O17 O 0.43314 0.49503 0.22180 1.00000
  O18 O 0.50497 0.77820 0.56686 1.00000

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