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U3(TlS3)2

Alexandria ALEX

Alex-ID: agm005603039 · Space group: C2/m (#12)

Basic Information

Formula
U3(TlS3)2
Alex-ID
agm005603039
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.77
ų
Cell a
6.9280
Å
Cell b
6.9273
Å
Cell c
7.9628
Å
α angle
81.68
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(TlS3)2
U
3.00 · 27.3%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-1.5051
eV/atom
Corrected total energy
-79.9183
eV
Raw total energy
-75.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.9663
Total magnetisation
8.0010
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

U(TlS)4 U2S3 US2

Computed at

2023-06-13 00:22:32.959789

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: agm005603039).

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 agm005603039
data_agm005603039
_cell_length_a     6.92796
_cell_length_b     6.92729
_cell_length_c     7.96279
_cell_angle_alpha  81.67528
_cell_angle_beta   73.16969
_cell_angle_gamma  59.99679
_cell_volume       316.76538
_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 0.00000 1.00000
  U2 U 0.33402 0.33196 0.00000 1.00000
  U3 U 0.66598 0.66804 1.00000 1.00000
  Tl1 Tl 0.16670 0.66660 0.50000 1.00000
  Tl2 Tl 0.83330 0.33340 0.50000 1.00000
  S1 S 0.39775 0.66533 0.80659 1.00000
  S2 S 0.73276 0.00000 0.80539 1.00000
  S3 S 0.06308 0.33467 0.80659 1.00000
  S4 S 0.26725 1.00000 0.19461 1.00000
  S5 S 0.60225 0.33467 0.19341 1.00000
  S6 S 0.93692 0.66533 0.19341 1.00000
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