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Ba5PbS8

Alexandria ALEX

Alex-ID: agm003681981 · Space group: I-4 (#82)

Basic Information

Formula
Ba5PbS8
Alex-ID
agm003681981
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
424.58
ų
Cell a
8.2234
Å
Cell b
8.2234
Å
Cell c
8.2234
Å
α angle
112.56
°
β angle
103.45
°
γ angle
112.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5PbS8
Ba
5.00 · 35.7%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
-1.6920
eV/atom
Corrected total energy
-70.0301
eV
Raw total energy
-64.7225
eV

Electronic Structure

Indirect band gap
0.0620
eV
Direct band gap
0.1726
eV
DOS at Fermi level
3.6345
Total magnetisation
3.9342
μB

Additional Information

Prototype ID

AB5C8_67_spg82

Decomposition

BaS2 BaPbS2 BaS

Computed at

2022-04-11 03:22:18.278137

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: agm003681981).

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 agm003681981
data_agm003681981
_cell_length_a     8.22335
_cell_length_b     8.22335
_cell_length_c     8.22335
_cell_angle_alpha  112.56481
_cell_angle_beta   103.44686
_cell_angle_gamma  112.56481
_cell_volume       424.58118
_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 0.00015 0.37243 0.12473 1.00000
  Ba2 Ba 0.87527 0.87542 0.24770 1.00000
  Ba3 Ba 0.75230 0.62757 0.62772 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.37228 0.12458 0.99985 1.00000
  Pb1 Pb 0.25000 0.50000 0.75000 1.00000
  S1 S 0.09201 0.70595 0.99605 1.00000
  S2 S 0.00395 0.09596 0.70990 1.00000
  S3 S 0.74762 0.20842 0.32357 1.00000
  S4 S 0.67643 0.42405 0.88485 1.00000
  S5 S 0.46080 0.57595 0.25238 1.00000
  S6 S 0.61394 0.90404 0.90799 1.00000
  S7 S 0.29010 0.29405 0.38606 1.00000
  S8 S 0.11515 0.79158 0.53920 1.00000
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