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HEAS Data Platform · Materials Science Database

U2TlS6

Alexandria ALEX

Alex-ID: agm005663571 · Space group: C2/m (#12)

Basic Information

Formula
U2TlS6
Alex-ID
agm005663571
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.28
ų
Cell a
5.2491
Å
Cell b
5.2491
Å
Cell c
8.3340
Å
α angle
96.61
°
β angle
96.61
°
γ angle
98.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TlS6
U
2.00 · 22.2%
Tl
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-1.3477
eV/atom
Corrected total energy
-61.8363
eV
Raw total energy
-57.8556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
10.5448
Total magnetisation
4.5813
μB

Additional Information

Prototype ID

AB2C6_2938_spg12

Decomposition

U2TlS5 U(TlS2)2 US3

Computed at

2023-07-09 17:39:55.285446

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: agm005663571).

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 agm005663571
data_agm005663571
_cell_length_a     5.24905
_cell_length_b     5.24906
_cell_length_c     8.33397
_cell_angle_alpha  96.61423
_cell_angle_beta   96.61433
_cell_angle_gamma  98.87990
_cell_volume       223.28254
_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 0.25031 0.24969 0.50000 1.00000
  U2 U 0.74969 0.75031 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  S1 S 0.93844 0.17207 0.75177 1.00000
  S2 S 0.32793 0.56156 0.24823 1.00000
  S3 S 0.06156 0.82793 0.24823 1.00000
  S4 S 0.67207 0.43844 0.75177 1.00000
  S5 S 0.27564 0.77565 0.62026 1.00000
  S6 S 0.72436 0.22435 0.37974 1.00000
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