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U2TlS6

Alexandria ALEX

Alex-ID: agm003486071 · Space group: P4_2/mnm (#136)

Basic Information

Formula
U2TlS6
Alex-ID
agm003486071
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
508.29
ų
Cell a
6.4288
Å
Cell b
6.4288
Å
Cell c
12.2984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TlS6
U
4.00 · 22.2%
Tl
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-1.3831
eV/atom
Corrected total energy
-124.3105
eV
Raw total energy
-116.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
17.1943
Total magnetisation
2.0373
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

U2TlS5 U(TlS2)2 US3

Computed at

2022-03-11 00:10:22.251767

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: agm003486071).

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 agm003486071
data_agm003486071
_cell_length_a     6.42885
_cell_length_b     6.42885
_cell_length_c     12.29841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.29432
_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
  U1 U 0.00000 0.00000 0.33309 1.00000
  U2 U 0.50000 0.50000 0.83309 1.00000
  U3 U 0.50000 0.50000 0.16691 1.00000
  U4 U 0.00000 0.00000 0.66691 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  S1 S 0.28352 0.28352 0.30438 1.00000
  S2 S 0.71648 0.71648 0.30438 1.00000
  S3 S 0.21648 0.78352 0.80438 1.00000
  S4 S 0.78352 0.21648 0.80438 1.00000
  S5 S 0.21648 0.78352 0.19562 1.00000
  S6 S 0.78352 0.21648 0.19562 1.00000
  S7 S 0.28352 0.28352 0.69562 1.00000
  S8 S 0.71648 0.71648 0.69562 1.00000
  S9 S 0.32686 0.32686 0.00000 1.00000
  S10 S 0.67314 0.67314 0.00000 1.00000
  S11 S 0.17314 0.82686 0.50000 1.00000
  S12 S 0.82686 0.17314 0.50000 1.00000
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