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Tl2Cu3S2

Alexandria ALEX

Alex-ID: agm010068796 · Space group: I2_13 (#199)

Basic Information

Formula
Tl2Cu3S2
Alex-ID
agm010068796
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
306.52
ų
Cell a
7.3569
Å
Cell b
7.3569
Å
Cell c
7.3569
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cu3S2
Tl
4.00 · 28.6%
Cu
6.00 · 42.9%
S
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.3413
eV/atom
Corrected total energy
-55.7131
eV
Raw total energy
-53.0593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

TlCuS Cu

Computed at

2024-04-06 15:06:02

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: agm010068796).

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 agm010068796
data_agm010068796
_cell_length_a     7.35687
_cell_length_b     7.35687
_cell_length_c     7.35687
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       306.51954
_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 0.52713 0.52713 0.52713 1.00000
  Tl2 Tl 0.97287 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.97287 0.50000 1.00000
  Tl4 Tl 0.50000 0.00000 0.97287 1.00000
  Cu1 Cu 0.25489 0.00489 0.25000 1.00000
  Cu2 Cu 0.24511 0.49511 0.75000 1.00000
  Cu3 Cu 0.00489 0.25000 0.25489 1.00000
  Cu4 Cu 0.49511 0.75000 0.24511 1.00000
  Cu5 Cu 0.25000 0.25489 0.00489 1.00000
  Cu6 Cu 0.75000 0.24511 0.49511 1.00000
  S1 S 0.98585 0.98585 0.98585 1.00000
  S2 S 0.51415 0.50000 0.00000 1.00000
  S3 S 0.00000 0.51415 0.50000 1.00000
  S4 S 0.50000 0.00000 0.51415 1.00000
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