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BaSrYBiO6

Alexandria ALEX

Alex-ID: agm011128052 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaSrYBiO6
Alex-ID
agm011128052
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.84
ų
Cell a
6.0773
Å
Cell b
6.1116
Å
Cell c
8.6114
Å
α angle
89.89
°
β angle
89.82
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrYBiO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Y
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-2.8242
eV/atom
Corrected total energy
-143.8953
eV
Raw total energy
-135.4678
eV

Electronic Structure

Indirect band gap
1.8213
eV
Direct band gap
1.8395
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Sr2YBiO6 Ba2YBiO6

Computed at

2024-05-05 03:20:42.445788

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: agm011128052).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm011128052
data_agm011128052
_cell_length_a     6.07729
_cell_length_b     6.11157
_cell_length_c     8.61137
_cell_angle_alpha  89.89498
_cell_angle_beta   89.81840
_cell_angle_gamma  89.85001
_cell_volume       319.83862
_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 0.99368 0.97528 0.74993 1.00000
  Ba2 Ba 0.00632 0.02472 0.25007 1.00000
  Sr1 Sr 0.50678 0.46815 0.75076 1.00000
  Sr2 Sr 0.49322 0.53185 0.24924 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22409 0.78737 0.02934 1.00000
  O2 O 0.27817 0.29232 0.45146 1.00000
  O3 O 0.77591 0.21263 0.97066 1.00000
  O4 O 0.72183 0.70768 0.54854 1.00000
  O5 O 0.29677 0.28185 0.04710 1.00000
  O6 O 0.21318 0.77408 0.46712 1.00000
  O7 O 0.70323 0.71815 0.95290 1.00000
  O8 O 0.78682 0.22592 0.53288 1.00000
  O9 O 0.43679 0.04117 0.75679 1.00000
  O10 O 0.08435 0.49929 0.74276 1.00000
  O11 O 0.56321 0.95883 0.24321 1.00000
  O12 O 0.91565 0.50071 0.25724 1.00000
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