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CuBiPbS3

Alexandria ALEX

Alex-ID: agm003229835 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CuBiPbS3
Alex-ID
agm003229835
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
546.36
ų
Cell a
4.0618
Å
Cell b
11.3133
Å
Cell c
11.8896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBiPbS3
Cu
4.00 · 16.7%
Bi
4.00 · 16.7%
Pb
4.00 · 16.7%
S
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.6804
eV/atom
Corrected total energy
-112.8550
eV
Raw total energy
-104.8935
eV

Electronic Structure

Indirect band gap
0.6331
eV
Direct band gap
0.6499
eV
DOS at Fermi level
-0.0992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_88_spg62

Decomposition

Cu2Bi8Pb3S16 Cu3S2 Cu PbS

Computed at

2021-12-11 15:04:52.925064

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: agm003229835).

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 agm003229835
data_agm003229835
_cell_length_a     4.06180
_cell_length_b     11.31331
_cell_length_c     11.88958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.35516
_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
  Cu1 Cu 0.75000 0.79460 0.76463 1.00000
  Cu2 Cu 0.75000 0.70540 0.26463 1.00000
  Cu3 Cu 0.25000 0.29460 0.73537 1.00000
  Cu4 Cu 0.25000 0.20540 0.23537 1.00000
  Bi1 Bi 0.75000 0.31952 0.98496 1.00000
  Bi2 Bi 0.25000 0.81952 0.51504 1.00000
  Bi3 Bi 0.25000 0.68048 0.01504 1.00000
  Bi4 Bi 0.75000 0.18048 0.48496 1.00000
  Pb1 Pb 0.25000 0.01350 0.83344 1.00000
  Pb2 Pb 0.75000 0.51350 0.66656 1.00000
  Pb3 Pb 0.75000 0.98650 0.16656 1.00000
  Pb4 Pb 0.25000 0.48650 0.33344 1.00000
  S1 S 0.25000 0.44479 0.87822 1.00000
  S2 S 0.75000 0.20253 0.78727 1.00000
  S3 S 0.25000 0.05521 0.37822 1.00000
  S4 S 0.75000 0.94479 0.62178 1.00000
  S5 S 0.25000 0.35363 0.54837 1.00000
  S6 S 0.25000 0.79747 0.21273 1.00000
  S7 S 0.75000 0.29747 0.28727 1.00000
  S8 S 0.25000 0.70253 0.71273 1.00000
  S9 S 0.75000 0.55521 0.12178 1.00000
  S10 S 0.75000 0.85363 0.95163 1.00000
  S11 S 0.25000 0.14637 0.04837 1.00000
  S12 S 0.75000 0.64637 0.45163 1.00000
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