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Ba2CdPbS4

Alexandria ALEX

Alex-ID: agm004869293 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ba2CdPbS4
Alex-ID
agm004869293
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
456.08
ų
Cell a
8.6470
Å
Cell b
8.6470
Å
Cell c
8.5811
Å
α angle
119.76
°
β angle
119.76
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdPbS4
Ba
4.00 · 25.0%
Cd
2.00 · 12.5%
Pb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-1.5654
eV/atom
Corrected total energy
-75.0213
eV
Raw total energy
-69.7136
eV

Electronic Structure

Indirect band gap
1.3914
eV
Direct band gap
2.0980
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ba2CdS3 PbS

Computed at

2023-01-30 11:58:09.010678

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: agm004869293).

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 agm004869293
data_agm004869293
_cell_length_a     8.64704
_cell_length_b     8.64704
_cell_length_c     8.58108
_cell_angle_alpha  119.75823
_cell_angle_beta   119.75831
_cell_angle_gamma  90.23362
_cell_volume       456.07525
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00001 1.00000
  Pb2 Pb 1.00000 0.50000 0.49999 1.00000
  S1 S 0.23100 0.75151 0.99125 1.00000
  S2 S 0.74849 0.26900 0.50875 1.00000
  S3 S 0.25151 0.73099 0.49124 1.00000
  S4 S 0.76901 0.24849 0.00876 1.00000
  S5 S 0.75497 0.74458 0.97482 1.00000
  S6 S 0.75542 0.74503 0.52519 1.00000
  S7 S 0.24458 0.25498 0.47482 1.00000
  S8 S 0.24502 0.25542 0.02519 1.00000
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