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Tl3(CuS)4

Alexandria ALEX

Alex-ID: agm005707973 · Space group: Immm (#71)

Basic Information

Formula
Tl3(CuS)4
Alex-ID
agm005707973
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.17
ų
Cell a
3.9459
Å
Cell b
4.5516
Å
Cell c
13.2730
Å
α angle
99.87
°
β angle
98.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CuS)4
Tl
3.00 · 27.3%
Cu
4.00 · 36.4%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.4129
eV/atom
Corrected total energy
-44.7901
eV
Raw total energy
-42.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Tl(CuS)2 TlCuS

Computed at

2023-06-29 23:04:00.362233

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: agm005707973).

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 agm005707973
data_agm005707973
_cell_length_a     3.94589
_cell_length_b     4.55160
_cell_length_c     13.27305
_cell_angle_alpha  99.87272
_cell_angle_beta   98.54830
_cell_angle_gamma  90.00000
_cell_volume       232.16645
_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 0.34995 0.84995 0.69990 1.00000
  Tl2 Tl 0.65005 0.15005 0.30010 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25045 0.25045 0.50090 1.00000
  Cu2 Cu 0.11205 0.61205 0.22411 1.00000
  Cu3 Cu 0.88795 0.38795 0.77589 1.00000
  Cu4 Cu 0.74955 0.74955 0.49910 1.00000
  S1 S 0.79655 0.29655 0.59310 1.00000
  S2 S 0.43021 0.43021 0.86042 1.00000
  S3 S 0.56979 0.56979 0.13958 1.00000
  S4 S 0.20345 0.70345 0.40690 1.00000
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