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HEAS Data Platform · Materials Science Database

Ba2SiBi

Alexandria ALEX

Alex-ID: agm002890302 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ba2SiBi
Alex-ID
agm002890302
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
304.96
ų
Cell a
9.2822
Å
Cell b
9.2822
Å
Cell c
7.4570
Å
α angle
51.51
°
β angle
51.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SiBi
Si
2.00 · 25.0%
Bi
2.00 · 25.0%
Ba
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5646
eV/atom
Formation energy
-0.1542
eV/atom
Corrected total energy
-27.5322
eV
Raw total energy
-27.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6089
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba16Bi11 BaSi2 Ba3Si5

Computed at

2016-03-16 16:46:48

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: agm002890302).

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 agm002890302
data_agm002890302
_cell_length_a     9.28225
_cell_length_b     9.28225
_cell_length_c     7.45704
_cell_angle_alpha  51.50977
_cell_angle_beta   51.50977
_cell_angle_gamma  90.00000
_cell_volume       304.95622
_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
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.60167 0.12500 0.25000 1.00000
  Ba2 Ba 0.14833 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.39833 0.75000 1.00000
  Ba4 Ba 0.87500 0.85167 0.75000 1.00000
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