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HEAS Data Platform · Materials Science Database

Ba2BiSbO6

Alexandria ALEX

Alex-ID: agm005508075 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba2BiSbO6
Alex-ID
agm005508075
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.93
ų
Cell a
5.6960
Å
Cell b
6.6215
Å
Cell c
8.1702
Å
α angle
113.22
°
β angle
86.93
°
γ angle
127.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BiSbO6
Ba
2.00 · 20.0%
Bi
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7822
eV/atom
Formation energy
-1.6735
eV/atom
Corrected total energy
-58.3327
eV
Raw total energy
-54.1190
eV

Electronic Structure

Indirect band gap
0.1690
eV
Direct band gap
0.1690
eV
DOS at Fermi level
0.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2078_spg2

Decomposition

Ba2BiSbO6

Computed at

2023-03-20 13:02:07.270400

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: agm005508075).

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 agm005508075
data_agm005508075
_cell_length_a     5.69596
_cell_length_b     6.62154
_cell_length_c     8.17021
_cell_angle_alpha  113.21520
_cell_angle_beta   86.93320
_cell_angle_gamma  127.85649
_cell_volume       215.92993
_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 0.40807 0.79870 0.68127 1.00000
  Ba2 Ba 0.59193 0.20130 0.31873 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.16384 0.60240 0.31017 1.00000
  O2 O 0.16079 0.37516 0.31823 1.00000
  O3 O 0.51839 0.23556 0.00602 1.00000
  O4 O 0.83616 0.39760 0.68983 1.00000
  O5 O 0.83921 0.62484 0.68177 1.00000
  O6 O 0.48161 0.76444 0.99398 1.00000
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