Navigation

HEAS Data Platform · Materials Science Database

Cu6BiS6

Alexandria ALEX

Alex-ID: agm003213166 · Space group: Cm (#8)

Basic Information

Formula
Cu6BiS6
Alex-ID
agm003213166
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
246.23
ų
Cell a
3.7638
Å
Cell b
3.9327
Å
Cell c
18.9604
Å
α angle
91.49
°
β angle
89.98
°
γ angle
118.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6BiS6
Cu
6.00 · 46.2%
Bi
1.00 · 7.7%
S
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-59.4704
eV
Raw total energy
-55.4897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_9_spg1

Decomposition

Cu3S2 Bi2S3 CuS

Computed at

2021-12-11 10:42:58.503033

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: agm003213166).

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 agm003213166
data_agm003213166
_cell_length_a     3.76378
_cell_length_b     3.93268
_cell_length_c     18.96039
_cell_angle_alpha  91.48981
_cell_angle_beta   89.97841
_cell_angle_gamma  118.62752
_cell_volume       246.23252
_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 0.29109 0.61376 0.95590 1.00000
  Cu2 Cu 0.62706 0.26803 0.29122 1.00000
  Cu3 Cu 0.61294 0.24769 0.53968 1.00000
  Cu4 Cu 0.84440 0.70744 0.40034 1.00000
  Cu5 Cu 0.32878 0.68539 0.19747 1.00000
  Cu6 Cu 0.50748 0.04421 0.06450 1.00000
  Bi1 Bi 0.96528 0.96131 0.74947 1.00000
  S1 S 0.98456 0.99834 0.99771 1.00000
  S2 S 0.29848 0.62842 0.83786 1.00000
  S3 S 0.63182 0.29312 0.66173 1.00000
  S4 S 0.93513 0.89281 0.51037 1.00000
  S5 S 0.31703 0.65255 0.33225 1.00000
  S6 S 0.65622 0.34065 0.16983 1.00000
Get direct link