Ba2SrO11

Alexandria ALEX

Alex-ID: agm020021575 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2SrO11

Alex-ID

agm020021575

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

460.61

Å³

Cell a

7.7744

Cell b

8.4949

Cell c

8.3910

α angle

110.17

β angle

89.41

γ angle

116.08

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2SrO11

4.00 · 14.3%

2.00 · 7.1%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0193

eV/atom

Formation energy

-1.7077

eV/atom

Corrected total energy

-167.9664

Raw total energy

-152.5160

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0271

DOS at Fermi level

10.7834

Total magnetisation

8.0223

μB

Additional Information

Prototype ID

AB2C11_186_spg1

Decomposition

BaSrO5 SrO4 BaO4

Computed at

2024-09-05 10:50:54.341647

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: agm020021575).

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 agm020021575
data_agm020021575
_cell_length_a     7.77441
_cell_length_b     8.49486
_cell_length_c     8.39099
_cell_angle_alpha  110.17384
_cell_angle_beta   89.41023
_cell_angle_gamma  116.07691
_cell_volume       460.60595
_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
  Ba1 Ba 0.39701 0.16140 0.84551 1.00000
  Ba2 Ba 0.62021 0.92179 0.18107 1.00000
  Ba3 Ba 0.78214 0.93437 0.68547 1.00000
  Ba4 Ba 0.22365 0.16053 0.33145 1.00000
  Sr1 Sr 0.12107 0.54963 0.75063 1.00000
  Sr2 Sr 0.90805 0.54398 0.27055 1.00000
  O1 O 0.45966 0.87357 0.84349 1.00000
  O2 O 0.57639 0.21365 0.18531 1.00000
  O3 O 0.34636 0.51079 0.06294 1.00000
  O4 O 0.11793 0.21578 0.68196 1.00000
  O5 O 0.80372 0.43487 0.93040 1.00000
  O6 O 0.89511 0.88365 0.35272 1.00000
  O7 O 0.12171 0.45199 0.41837 1.00000
  O8 O 0.86633 0.62601 0.61179 1.00000
  O9 O 0.38523 0.86317 0.45793 1.00000
  O10 O 0.95629 0.85449 0.98622 1.00000
  O11 O 0.14306 0.87395 0.97973 1.00000
  O12 O 0.96065 0.03420 0.02409 1.00000
  O13 O 0.54191 0.04981 0.53198 1.00000
  O14 O 0.26680 0.84588 0.32261 1.00000
  O15 O 0.04653 0.75757 0.60846 1.00000
  O16 O 0.93717 0.32272 0.42715 1.00000
  O17 O 0.71221 0.73236 0.34011 1.00000
  O18 O 0.80218 0.27412 0.93128 1.00000
  O19 O 0.30757 0.34447 0.67723 1.00000
  O20 O 0.17064 0.48548 0.03931 1.00000
  O21 O 0.52725 0.35412 0.19115 1.00000
  O22 O 0.50317 0.72568 0.83107 1.00000

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