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Tl(Co3S4)2

Alexandria ALEX

Alex-ID: agm006038573 · Space group: R-3 (#148)

Basic Information

Formula
Tl(Co3S4)2
Alex-ID
agm006038573
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
243.38
ų
Cell a
6.2436
Å
Cell b
6.2436
Å
Cell c
6.2436
Å
α angle
90.34
°
β angle
90.34
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Co3S4)2
Tl
1.00 · 6.7%
Co
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.6996
eV/atom
Corrected total energy
-88.6221
eV
Raw total energy
-83.3144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7123
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Tl2S Co9S8 Co3S4

Computed at

2023-08-31 15:19:55.649386

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: agm006038573).

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 agm006038573
data_agm006038573
_cell_length_a     6.24359
_cell_length_b     6.24359
_cell_length_c     6.24359
_cell_angle_alpha  90.34109
_cell_angle_beta   90.34111
_cell_angle_gamma  90.34109
_cell_volume       243.37753
_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
  Co1 Co 0.59553 0.43033 0.81339 1.00000
  Co2 Co 0.43033 0.81339 0.59553 1.00000
  Co3 Co 0.81339 0.59553 0.43033 1.00000
  Co4 Co 0.40447 0.56967 0.18661 1.00000
  Co5 Co 0.56967 0.18661 0.40447 1.00000
  Co6 Co 0.18661 0.40447 0.56967 1.00000
  S1 S 0.73745 0.73745 0.73745 1.00000
  S2 S 0.26255 0.26255 0.26255 1.00000
  S3 S 0.61200 0.85490 0.28193 1.00000
  S4 S 0.85490 0.28193 0.61200 1.00000
  S5 S 0.28193 0.61200 0.85490 1.00000
  S6 S 0.38800 0.14510 0.71807 1.00000
  S7 S 0.14510 0.71807 0.38800 1.00000
  S8 S 0.71807 0.38800 0.14510 1.00000
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