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BaBiS2I

Alexandria ALEX

Alex-ID: agm005010472 · Space group: P2_1/m (#11)

Basic Information

Formula
BaBiS2I
Alex-ID
agm005010472
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
402.00
ų
Cell a
5.5152
Å
Cell b
8.3578
Å
Cell c
9.4507
Å
α angle
112.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBiS2I
Ba
2.00 · 20.0%
Bi
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-1.3803
eV/atom
Corrected total energy
-45.0209
eV
Raw total energy
-42.3670
eV

Electronic Structure

Indirect band gap
1.9306
eV
Direct band gap
2.1477
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Ba(BiS2)2 BaI2

Computed at

2022-08-04 23:12:52.366345

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: agm005010472).

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 agm005010472
data_agm005010472
_cell_length_a     5.51523
_cell_length_b     8.35781
_cell_length_c     9.45069
_cell_angle_alpha  112.66111
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.00086
_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 0.25000 0.70152 0.93920 1.00000
  Ba2 Ba 0.75000 0.29848 0.06080 1.00000
  Bi1 Bi 0.25000 0.65458 0.43928 1.00000
  Bi2 Bi 0.75000 0.34542 0.56072 1.00000
  S1 S 0.75000 0.57328 0.43508 1.00000
  S2 S 0.25000 0.42672 0.56492 1.00000
  S3 S 0.75000 0.51348 0.84928 1.00000
  S4 S 0.25000 0.48652 0.15072 1.00000
  I1 I 0.25000 0.03919 0.80279 1.00000
  I2 I 0.75000 0.96081 0.19721 1.00000
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