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U(TlS)5

Alexandria ALEX

Alex-ID: agm003673423 · Space group: C2/m (#12)

Basic Information

Formula
U(TlS)5
Alex-ID
agm003673423
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.86
ų
Cell a
5.8157
Å
Cell b
7.6035
Å
Cell c
8.8920
Å
α angle
111.73
°
β angle
90.00
°
γ angle
112.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(TlS)5
U
1.00 · 9.1%
Tl
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.9431
eV/atom
Corrected total energy
-54.1310
eV
Raw total energy
-50.8137
eV

Electronic Structure

Indirect band gap
0.3416
eV
Direct band gap
0.3581
eV
DOS at Fermi level
1.5955
Total magnetisation
1.0062
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

UTl3S4 Tl2S

Computed at

2022-04-09 18:20:11.310873

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: agm003673423).

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 agm003673423
data_agm003673423
_cell_length_a     5.81574
_cell_length_b     7.60347
_cell_length_c     8.89197
_cell_angle_alpha  111.73297
_cell_angle_beta   90.00000
_cell_angle_gamma  112.48490
_cell_volume       332.86050
_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
  Tl1 Tl 0.70097 0.40194 0.30170 1.00000
  Tl2 Tl 0.65202 0.30403 0.80304 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.34798 0.69597 0.19696 1.00000
  Tl5 Tl 0.29903 0.59806 0.69830 1.00000
  S1 S 0.84915 0.69830 0.09943 1.00000
  S2 S 0.86726 0.73452 0.70278 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13274 0.26548 0.29722 1.00000
  S5 S 0.15085 0.30170 0.90057 1.00000
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