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Cu2Bi8Pb3S16

Alexandria ALEX

Alex-ID: agm010220183 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cu2Bi8Pb3S16
Alex-ID
agm010220183
Elements
4
Sites
29
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
747.60
ų
Cell a
13.7877
Å
Cell b
13.7877
Å
Cell c
16.7347
Å
α angle
54.39
°
β angle
54.39
°
γ angle
16.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Bi8Pb3S16
Cu
2.00 · 6.9%
Bi
8.00 · 27.6%
Pb
3.00 · 10.3%
S
16.00 · 55.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7406
eV/atom
Corrected total energy
-138.0100
eV
Raw total energy
-127.3946
eV

Electronic Structure

Indirect band gap
0.6772
eV
Direct band gap
0.6933
eV
DOS at Fermi level
-0.1451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8D16_1_spg12

Decomposition

Cu2Bi8Pb3S16

Computed at

2024-11-12 16:46:11.305771

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: agm010220183).

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 agm010220183
data_agm010220183
_cell_length_a     13.78771
_cell_length_b     13.78771
_cell_length_c     16.73469
_cell_angle_alpha  54.39360
_cell_angle_beta   54.39360
_cell_angle_gamma  16.89925
_cell_volume       747.60155
_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 0.95101 0.95101 0.98792 1.00000
  Cu2 Cu 0.04899 0.04899 0.01208 1.00000
  Bi1 Bi 0.68992 0.68992 0.97359 1.00000
  Bi2 Bi 0.31008 0.31008 0.02641 1.00000
  Bi3 Bi 0.34702 0.34702 0.73345 1.00000
  Bi4 Bi 0.65298 0.65298 0.26655 1.00000
  Bi5 Bi 0.17979 0.17979 0.51521 1.00000
  Bi6 Bi 0.82021 0.82021 0.48479 1.00000
  Bi7 Bi 0.63937 0.63937 0.76582 1.00000
  Bi8 Bi 0.36063 0.36063 0.23418 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.96685 0.96685 0.78048 1.00000
  Pb3 Pb 0.03315 0.03315 0.21952 1.00000
  S1 S 0.42631 0.42631 0.94980 1.00000
  S2 S 0.57369 0.57369 0.05020 1.00000
  S3 S 0.06010 0.06010 0.86528 1.00000
  S4 S 0.93990 0.93990 0.13472 1.00000
  S5 S 0.83729 0.83729 0.87142 1.00000
  S6 S 0.16271 0.16271 0.12858 1.00000
  S7 S 0.60352 0.60352 0.64972 1.00000
  S8 S 0.39648 0.39648 0.35028 1.00000
  S9 S 0.86537 0.86537 0.60680 1.00000
  S10 S 0.13463 0.13463 0.39320 1.00000
  S11 S 0.23292 0.23292 0.61117 1.00000
  S12 S 0.76708 0.76708 0.38883 1.00000
  S13 S 0.46963 0.46963 0.65201 1.00000
  S14 S 0.53037 0.53037 0.34799 1.00000
  S15 S 0.21382 0.21382 0.84571 1.00000
  S16 S 0.78618 0.78618 0.15429 1.00000
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