Ba4Sr2Dy3(BiO6)3

Alexandria ALEX

Alex-ID: agm010163374 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba4Sr2Dy3(BiO6)3

Alex-ID

agm010163374

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

484.11

Å³

Cell a

6.0937

Cell b

6.1154

Cell c

13.6664

α angle

102.53

β angle

102.76

γ angle

90.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4Sr2Dy3(BiO6)3

4.00 · 13.3%

2.00 · 6.7%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0107

eV/atom

Formation energy

-2.8342

eV/atom

Corrected total energy

-210.7981

Raw total energy

-198.1569

Electronic Structure

Indirect band gap

1.6981

Direct band gap

1.6981

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E18_2_spg1

Decomposition

Sr2DyBiO6 Ba2DyBiO6

Computed at

2024-12-28 15:27:21

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: agm010163374).

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 agm010163374
data_agm010163374
_cell_length_a     6.09372
_cell_length_b     6.11539
_cell_length_c     13.66641
_cell_angle_alpha  102.52925
_cell_angle_beta   102.75531
_cell_angle_gamma  90.35232
_cell_volume       484.10616
_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 0.24962 0.24755 0.99814 1.00000
  Ba2 Ba 0.58501 0.57670 0.66310 1.00000
  Ba3 Ba 0.91630 0.91286 0.33364 1.00000
  Ba4 Ba 0.75213 0.75134 0.00225 1.00000
  Sr1 Sr 0.07274 0.10227 0.67164 1.00000
  Sr2 Sr 0.40682 0.43004 0.33629 1.00000
  Dy1 Dy 0.83186 0.33425 0.16865 1.00000
  Dy2 Dy 0.16903 0.66697 0.83189 1.00000
  Dy3 Dy 0.49721 0.99999 0.49985 1.00000
  Bi1 Bi 0.00006 0.50209 0.49990 1.00000
  Bi2 Bi 0.33215 0.83494 0.16883 1.00000
  Bi3 Bi 0.66819 0.16393 0.83144 1.00000
  O1 O 0.05002 0.04134 0.16690 1.00000
  O2 O 0.38088 0.36399 0.82503 1.00000
  O3 O 0.70448 0.69270 0.49111 1.00000
  O4 O 0.97183 0.45891 0.33781 1.00000
  O5 O 0.28502 0.78712 0.00454 1.00000
  O6 O 0.63665 0.11595 0.66905 1.00000
  O7 O 0.28835 0.30133 0.49445 1.00000
  O8 O 0.61235 0.62638 0.16741 1.00000
  O9 O 0.95382 0.96074 0.82855 1.00000
  O10 O 0.37802 0.85967 0.33047 1.00000
  O11 O 0.71810 0.21465 0.99577 1.00000
  O12 O 0.05003 0.52805 0.66193 1.00000
  O13 O 0.88917 0.45329 0.85345 1.00000
  O14 O 0.20721 0.80804 0.53126 1.00000
  O15 O 0.54752 0.13255 0.19698 1.00000
  O16 O 0.10989 0.54674 0.14592 1.00000
  O17 O 0.45208 0.87566 0.81326 1.00000
  O18 O 0.78351 0.21003 0.48055 1.00000

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