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BaPbS2

Alexandria ALEX

Alex-ID: agm005673476 · Space group: Pm (#6)

Basic Information

Formula
BaPbS2
Alex-ID
agm005673476
Elements
3
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
125.41
ų
Cell a
4.4023
Å
Cell b
4.5133
Å
Cell c
6.3118
Å
α angle
90.24
°
β angle
89.99
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPbS2
Ba
1.00 · 25.0%
Pb
1.00 · 25.0%
S
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6434
eV/atom
Corrected total energy
-20.4595
eV
Raw total energy
-19.1325
eV

Electronic Structure

Indirect band gap
1.7008
eV
Direct band gap
1.7008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_135_spg123

Decomposition

BaPbS2

Computed at

2023-07-13 14:28:19.699460

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: agm005673476).

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 agm005673476
data_agm005673476
_cell_length_a     4.40233
_cell_length_b     4.51333
_cell_length_c     6.31183
_cell_angle_alpha  90.23703
_cell_angle_beta   89.99324
_cell_angle_gamma  89.94283
_cell_volume       125.40956
_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 0.25258 0.76084 0.00071 1.00000
  Pb1 Pb 0.75309 0.28861 0.52442 1.00000
  S1 S 0.75268 0.26407 0.96462 1.00000
  S2 S 0.25142 0.69626 0.50311 1.00000
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