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Ba3SrPr2(BiO6)2

Alexandria ALEX

Alex-ID: agm010839348 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3SrPr2(BiO6)2
Alex-ID
agm010839348
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.55
ų
Cell a
6.2056
Å
Cell b
6.2647
Å
Cell c
10.7686
Å
α angle
90.71
°
β angle
106.29
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrPr2(BiO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Pr
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.7470
eV/atom
Corrected total energy
-139.2263
eV
Raw total energy
-130.7988
eV

Electronic Structure

Indirect band gap
1.7566
eV
Direct band gap
1.8308
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Sr2PrBiO6 Ba2PrBiO6

Computed at

2024-12-31 16:03:52

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: agm010839348).

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 agm010839348
data_agm010839348
_cell_length_a     6.20557
_cell_length_b     6.26471
_cell_length_c     10.76865
_cell_angle_alpha  90.70950
_cell_angle_beta   106.29048
_cell_angle_gamma  119.62078
_cell_volume       343.55179
_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 0.74830 0.38652 0.12189 1.00000
  Ba2 Ba 0.75531 0.88452 0.62441 1.00000
  Ba3 Ba 0.24781 0.61437 0.87463 1.00000
  Sr1 Sr 0.25434 0.10382 0.38121 1.00000
  Pr1 Pr 0.00001 0.00058 0.00367 1.00000
  Pr2 Pr 0.00101 0.49879 0.49595 1.00000
  Bi1 Bi 0.49905 0.75007 0.25212 1.00000
  Bi2 Bi 0.50082 0.24998 0.74806 1.00000
  O1 O 0.30538 0.41866 0.10663 1.00000
  O2 O 0.30185 0.91954 0.60098 1.00000
  O3 O 0.70270 0.58661 0.89116 1.00000
  O4 O 0.67169 0.08438 0.39307 1.00000
  O5 O 0.27172 0.52592 0.37026 1.00000
  O6 O 0.26065 0.05625 0.86711 1.00000
  O7 O 0.74246 0.44557 0.63112 1.00000
  O8 O 0.72137 0.94588 0.12711 1.00000
  O9 O 0.81083 0.68682 0.35001 1.00000
  O10 O 0.77949 0.15012 0.84868 1.00000
  O11 O 0.20644 0.84346 0.16178 1.00000
  O12 O 0.21877 0.34814 0.65017 1.00000
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