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HEAS Data Platform · Materials Science Database

Co11CuS16

Alexandria ALEX

Alex-ID: agm010444643 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Co11CuS16
Alex-ID
agm010444643
Elements
3
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
406.91
ų
Cell a
11.4272
Å
Cell b
11.4272
Å
Cell c
11.4272
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co11CuS16
Co
11.00 · 39.3%
Cu
1.00 · 3.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.7943
eV/atom
Corrected total energy
-170.8015
eV
Raw total energy
-160.1862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0391
eV
DOS at Fermi level
20.9463
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB11C16_8_spg160

Decomposition

Co9Cu3S16 Co3S4

Computed at

2024-08-25 00:10:50.579824

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: agm010444643).

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 agm010444643
data_agm010444643
_cell_length_a     11.42715
_cell_length_b     11.42715
_cell_length_c     11.42715
_cell_angle_alpha  33.59329
_cell_angle_beta   33.59329
_cell_angle_gamma  33.59329
_cell_volume       406.90659
_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
  Co1 Co 0.24949 0.24949 0.24949 1.00000
  Co2 Co 0.75038 0.75038 0.75038 1.00000
  Co3 Co 0.49838 0.99996 0.99996 1.00000
  Co4 Co 0.99899 0.50141 0.50141 1.00000
  Co5 Co 0.50141 0.50141 0.99899 1.00000
  Co6 Co 0.99996 0.99996 0.49838 1.00000
  Co7 Co 0.50141 0.99899 0.50141 1.00000
  Co8 Co 0.99996 0.49838 0.99996 1.00000
  Co9 Co 0.56269 0.56269 0.56269 1.00000
  Co10 Co 0.06210 0.06210 0.06210 1.00000
  Co11 Co 0.43784 0.43784 0.43784 1.00000
  Cu1 Cu 0.93715 0.93715 0.93715 1.00000
  S1 S 0.86779 0.86779 0.86779 1.00000
  S2 S 0.37212 0.37212 0.37212 1.00000
  S3 S 0.59335 0.14455 0.14455 1.00000
  S4 S 0.10742 0.63505 0.63505 1.00000
  S5 S 0.14455 0.14455 0.59335 1.00000
  S6 S 0.63505 0.63505 0.10742 1.00000
  S7 S 0.14455 0.59335 0.14455 1.00000
  S8 S 0.63505 0.10742 0.63505 1.00000
  S9 S 0.62868 0.62868 0.62868 1.00000
  S10 S 0.12848 0.12848 0.12848 1.00000
  S11 S 0.89286 0.36387 0.36387 1.00000
  S12 S 0.39313 0.86473 0.86473 1.00000
  S13 S 0.36387 0.36387 0.89286 1.00000
  S14 S 0.86473 0.86473 0.39313 1.00000
  S15 S 0.36387 0.89286 0.36387 1.00000
  S16 S 0.86473 0.39313 0.86473 1.00000
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