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BaBi2S

Alexandria ALEX

Alex-ID: agm002882913 · Space group: I-42d (#122)

Basic Information

Formula
BaBi2S
Alex-ID
agm002882913
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
287.13
ų
Cell a
9.7414
Å
Cell b
9.7414
Å
Cell c
7.5235
Å
α angle
49.65
°
β angle
49.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi2S
S
2.00 · 25.0%
Bi
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6300
eV/atom
Formation energy
-0.5764
eV/atom
Corrected total energy
-32.2358
eV
Raw total energy
-30.9089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0913
eV
DOS at Fermi level
4.9192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_262_spg122

Decomposition

Bi BaS

Computed at

2016-03-17 07:25:10

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: agm002882913).

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 agm002882913
data_agm002882913
_cell_length_a     9.74145
_cell_length_b     9.74145
_cell_length_c     7.52349
_cell_angle_alpha  49.65400
_cell_angle_beta   49.65400
_cell_angle_gamma  90.00000
_cell_volume       287.12917
_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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.54919 0.12500 0.25000 1.00000
  Bi2 Bi 0.20081 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.45081 0.75000 1.00000
  Bi4 Bi 0.87500 0.79919 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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