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Ba3(SrBi2)2

Alexandria ALEX

Alex-ID: agm033721855 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba3(SrBi2)2
Alex-ID
agm033721855
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
749.86
ų
Cell a
9.0919
Å
Cell b
9.2043
Å
Cell c
9.7421
Å
α angle
90.00
°
β angle
113.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrBi2)2
Ba
6.00 · 33.3%
Sr
4.00 · 22.2%
Bi
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.9124
eV/atom
Corrected total energy
-65.7654
eV
Raw total energy
-65.7654
eV

Electronic Structure

Indirect band gap
0.1945
eV
Direct band gap
0.3196
eV
DOS at Fermi level
2.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Ba2Sr3Bi4 Ba5Bi4

Computed at

2025-01-29 10:46:35

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: agm033721855).

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 agm033721855
data_agm033721855
_cell_length_a     9.09195
_cell_length_b     9.20427
_cell_length_c     9.74211
_cell_angle_alpha  90.00000
_cell_angle_beta   113.10784
_cell_angle_gamma  90.00000
_cell_volume       749.85579
_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 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.94997 0.81756 0.81575 1.00000
  Ba4 Ba 0.55003 0.31756 0.18425 1.00000
  Ba5 Ba 0.05003 0.18244 0.18425 1.00000
  Ba6 Ba 0.44997 0.68244 0.81575 1.00000
  Sr1 Sr 0.78034 0.34964 0.77975 1.00000
  Sr2 Sr 0.71966 0.84964 0.22025 1.00000
  Sr3 Sr 0.21966 0.65036 0.22025 1.00000
  Sr4 Sr 0.28034 0.15036 0.77975 1.00000
  Bi1 Bi 0.17795 0.45762 0.90766 1.00000
  Bi2 Bi 0.32205 0.95762 0.09234 1.00000
  Bi3 Bi 0.82205 0.54238 0.09234 1.00000
  Bi4 Bi 0.67795 0.04238 0.90766 1.00000
  Bi5 Bi 0.88078 0.12119 0.49623 1.00000
  Bi6 Bi 0.61922 0.62119 0.50377 1.00000
  Bi7 Bi 0.11922 0.87881 0.50377 1.00000
  Bi8 Bi 0.38078 0.37881 0.49623 1.00000
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