Navigation

HEAS Data Platform · Materials Science Database

Ba2AgBiS4

Alexandria ALEX

Alex-ID: agm004860102 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ba2AgBiS4
Alex-ID
agm004860102
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
444.87
ų
Cell a
8.5664
Å
Cell b
8.5664
Å
Cell c
8.7791
Å
α angle
120.80
°
β angle
120.80
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgBiS4
Ba
4.00 · 25.0%
Ag
2.00 · 12.5%
Bi
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-1.4018
eV/atom
Corrected total energy
-76.6041
eV
Raw total energy
-71.2964
eV

Electronic Structure

Indirect band gap
1.1236
eV
Direct band gap
1.1501
eV
DOS at Fermi level
-0.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ba2Ag8S7 Ba(BiS2)2 BaS Ag

Computed at

2022-07-19 14:00:25.924250

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: agm004860102).

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 agm004860102
data_agm004860102
_cell_length_a     8.56644
_cell_length_b     8.56644
_cell_length_c     8.77907
_cell_angle_alpha  120.79728
_cell_angle_beta   120.79736
_cell_angle_gamma  89.87638
_cell_volume       444.86941
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 1.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00001 1.00000
  Ag2 Ag 1.00000 0.50000 0.49999 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.99999 0.00000 1.00000 1.00000
  S1 S 0.22047 0.74577 0.98355 1.00000
  S2 S 0.75423 0.27953 0.51645 1.00000
  S3 S 0.24577 0.72046 0.48355 1.00000
  S4 S 0.77954 0.25423 0.01645 1.00000
  S5 S 0.75739 0.74248 0.97817 1.00000
  S6 S 0.75751 0.74261 0.52184 1.00000
  S7 S 0.24248 0.25740 0.47816 1.00000
  S8 S 0.24260 0.25752 0.02184 1.00000
Get direct link