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Tl(Cu4S3)2

Alexandria ALEX

Alex-ID: agm072854716 · Space group: R-3 (#148)

Basic Information

Formula
Tl(Cu4S3)2
Alex-ID
agm072854716
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
280.48
ų
Cell a
6.6214
Å
Cell b
6.6214
Å
Cell c
6.6214
Å
α angle
98.18
°
β angle
98.18
°
γ angle
98.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Cu4S3)2
Tl
1.00 · 6.7%
Cu
8.00 · 53.3%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-66.0016
eV
Raw total energy
-62.0208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cu3S2 TlCu3S2 CuS

Computed at

2024-10-07 08:38:19.625239

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: agm072854716).

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 agm072854716
data_agm072854716
_cell_length_a     6.62138
_cell_length_b     6.62138
_cell_length_c     6.62138
_cell_angle_alpha  98.18202
_cell_angle_beta   98.18202
_cell_angle_gamma  98.18202
_cell_volume       280.47578
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.31421 0.31421 0.31421 1.00000
  Cu2 Cu 0.68579 0.68579 0.68579 1.00000
  Cu3 Cu 0.20525 0.44332 0.72461 1.00000
  Cu4 Cu 0.72461 0.20525 0.44332 1.00000
  Cu5 Cu 0.44332 0.72461 0.20525 1.00000
  Cu6 Cu 0.79475 0.55668 0.27539 1.00000
  Cu7 Cu 0.27539 0.79475 0.55668 1.00000
  Cu8 Cu 0.55668 0.27539 0.79475 1.00000
  S1 S 0.57224 0.26662 0.13587 1.00000
  S2 S 0.13587 0.57224 0.26662 1.00000
  S3 S 0.26662 0.13587 0.57224 1.00000
  S4 S 0.42776 0.73338 0.86413 1.00000
  S5 S 0.86413 0.42776 0.73338 1.00000
  S6 S 0.73338 0.86413 0.42776 1.00000
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