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UTl5S4

Alexandria ALEX

Alex-ID: agm003658477 · Space group: C2/m (#12)

Basic Information

Formula
UTl5S4
Alex-ID
agm003658477
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.46
ų
Cell a
4.0654
Å
Cell b
8.5007
Å
Cell c
9.4339
Å
α angle
105.97
°
β angle
102.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl5S4
U
1.00 · 10.0%
Tl
5.00 · 50.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.8849
eV/atom
Corrected total energy
-48.4784
eV
Raw total energy
-45.8245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.0460
Total magnetisation
2.1239
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

U(TlS)4 Tl

Computed at

2022-04-08 04:53:51.966378

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: agm003658477).

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 agm003658477
data_agm003658477
_cell_length_a     4.06539
_cell_length_b     8.50074
_cell_length_c     9.43388
_cell_angle_alpha  105.97320
_cell_angle_beta   102.44297
_cell_angle_gamma  90.00000
_cell_volume       305.46306
_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 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17470 0.32936 0.34940 1.00000
  Tl2 Tl 0.15898 0.80183 0.31796 1.00000
  Tl3 Tl 0.84102 0.19817 0.68204 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.82530 0.67064 0.65060 1.00000
  S1 S 0.65193 0.06238 0.30387 1.00000
  S2 S 0.01001 0.21897 0.02003 1.00000
  S3 S 0.34807 0.93762 0.69613 1.00000
  S4 S 0.98999 0.78103 0.97997 1.00000
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