Ba6Sr2Os(PtO6)3

Alexandria ALEX

Alex-ID: agm010930285 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ba6Sr2Os(PtO6)3

Alex-ID

agm010930285

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

492.46

Å³

Cell a

6.1236

Cell b

6.1236

Cell c

15.3194

α angle

86.45

β angle

93.55

γ angle

120.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Sr2Os(PtO6)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

0.0230

eV/atom

Formation energy

-2.2659

eV/atom

Corrected total energy

-201.6330

Raw total energy

-188.9918

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0018

DOS at Fermi level

18.9169

Total magnetisation

0.1515

μB

Additional Information

Prototype ID

AB2C3D6E18_6_spg156

Decomposition

Ba3SrPtO6 BaPtO3 Sr4PtO6 Ba2OsO6

Computed at

2025-01-13 17:07:25

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: agm010930285).

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 agm010930285
data_agm010930285
_cell_length_a     6.12356
_cell_length_b     6.12356
_cell_length_c     15.31936
_cell_angle_alpha  86.44986
_cell_angle_beta   93.55014
_cell_angle_gamma  120.74415
_cell_volume       492.45771
_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 0.99971 0.00029 0.61007 1.00000
  Ba2 Ba 0.66240 0.33760 0.41905 1.00000
  Ba3 Ba 0.67593 0.32407 0.07681 1.00000
  Ba4 Ba 0.99547 0.00453 0.91717 1.00000
  Ba5 Ba 0.31915 0.68085 0.75211 1.00000
  Ba6 Ba 0.35764 0.64236 0.23730 1.00000
  Sr1 Sr 0.33146 0.66854 0.50062 1.00000
  Sr2 Sr 0.33540 0.66460 0.99935 1.00000
  Os1 Os 0.98131 0.01869 0.34060 1.00000
  Pt1 Pt 0.67807 0.32193 0.65835 1.00000
  Pt2 Pt 0.64875 0.35125 0.83723 1.00000
  Pt3 Pt 0.02143 0.97857 0.16572 1.00000
  O1 O 0.10750 0.89250 0.43101 1.00000
  O2 O 0.11361 0.34053 0.38959 1.00000
  O3 O 0.65947 0.88639 0.38959 1.00000
  O4 O 0.53978 0.46022 0.56298 1.00000
  O5 O 0.54169 0.00143 0.59520 1.00000
  O6 O 0.99857 0.45831 0.59520 1.00000
  O7 O 0.48516 0.51484 0.89130 1.00000
  O8 O 0.48261 0.05648 0.92055 1.00000
  O9 O 0.94352 0.51739 0.92055 1.00000
  O10 O 0.18418 0.81582 0.10977 1.00000
  O11 O 0.18933 0.27230 0.08194 1.00000
  O12 O 0.72770 0.81067 0.08194 1.00000
  O13 O 0.80789 0.19211 0.76645 1.00000
  O14 O 0.81180 0.63073 0.73838 1.00000
  O15 O 0.36927 0.18820 0.73838 1.00000
  O16 O 0.86021 0.13979 0.23292 1.00000
  O17 O 0.85101 0.70766 0.26988 1.00000
  O18 O 0.29234 0.14899 0.26988 1.00000

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