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BaPbS2

Alexandria ALEX

Alex-ID: agm074154972 · Space group: P1 (#1)

Basic Information

Formula
BaPbS2
Alex-ID
agm074154972
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
373.26
ų
Cell a
6.3080
Å
Cell b
6.3273
Å
Cell c
9.8719
Å
α angle
90.42
°
β angle
108.67
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPbS2
Ba
3.00 · 25.0%
Pb
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6433
eV/atom
Corrected total energy
-61.3781
eV
Raw total energy
-57.3973
eV

Electronic Structure

Indirect band gap
2.0828
eV
Direct band gap
2.0828
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12389_spg65

Decomposition

BaPbS2

Computed at

2025-01-21 23:57:20

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: agm074154972).

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 agm074154972
data_agm074154972
_cell_length_a     6.30802
_cell_length_b     6.32735
_cell_length_c     9.87188
_cell_angle_alpha  90.41602
_cell_angle_beta   108.67391
_cell_angle_gamma  89.98289
_cell_volume       373.26347
_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 0.75407 0.58511 0.50127 1.00000
  Ba2 Ba 0.58653 0.08154 0.16716 1.00000
  Ba3 Ba 0.41760 0.57962 0.82986 1.00000
  Pb1 Pb 0.27087 0.06511 0.49775 1.00000
  Pb2 Pb 0.10828 0.56072 0.16628 1.00000
  Pb3 Pb 0.93845 0.10309 0.83368 1.00000
  S1 S 0.92445 0.54319 0.83925 1.00000
  S2 S 0.72473 0.08446 0.51126 1.00000
  S3 S 0.55299 0.57998 0.16563 1.00000
  S4 S 0.37867 0.08017 0.82540 1.00000
  S5 S 0.09291 0.11484 0.17234 1.00000
  S6 S 0.25044 0.62218 0.49014 1.00000
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