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UAlTl2S5

Alexandria ALEX

Alex-ID: agm005159394 · Space group: Cmc2_1 (#36)

Basic Information

Formula
UAlTl2S5
Alex-ID
agm005159394
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
506.35
ų
Cell a
3.9502
Å
Cell b
9.3013
Å
Cell c
14.1028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlTl2S5
U
2.00 · 11.1%
Al
2.00 · 11.1%
Tl
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.2723
eV/atom
Corrected total energy
-103.7093
eV
Raw total energy
-97.0747
eV

Electronic Structure

Indirect band gap
0.0647
eV
Direct band gap
0.0703
eV
DOS at Fermi level
9.1207
Total magnetisation
1.9931
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

U2TlS5 AlTlS2 U(TlS2)2

Computed at

2023-01-06 14:41:15.940784

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: agm005159394).

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 agm005159394
data_agm005159394
_cell_length_a     3.95024
_cell_length_b     9.30127
_cell_length_c     14.10275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.26006
_cell_volume       506.34948
_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 0.79363 0.58727 0.52909 1.00000
  U2 U 0.20637 0.41273 0.02909 1.00000
  Al1 Al 0.56541 0.13081 0.92405 1.00000
  Al2 Al 0.43459 0.86919 0.42405 1.00000
  Tl1 Tl 0.87929 0.75858 0.82960 1.00000
  Tl2 Tl 0.10567 0.21134 0.67419 1.00000
  Tl3 Tl 0.12071 0.24142 0.32960 1.00000
  Tl4 Tl 0.89433 0.78866 0.17419 1.00000
  S1 S 0.34044 0.68088 0.00848 1.00000
  S2 S 0.69145 0.38290 0.89890 1.00000
  S3 S 0.50369 0.00738 0.79275 1.00000
  S4 S 0.29292 0.58584 0.64963 1.00000
  S5 S 0.94558 0.89116 0.51728 1.00000
  S6 S 0.65956 0.31912 0.50848 1.00000
  S7 S 0.30855 0.61710 0.39890 1.00000
  S8 S 0.49631 0.99262 0.29275 1.00000
  S9 S 0.70708 0.41416 0.14963 1.00000
  S10 S 0.05442 0.10884 0.01728 1.00000
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