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Ba2UTlS5

Alexandria ALEX

Alex-ID: agm005178382 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba2UTlS5
Alex-ID
agm005178382
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.25
ų
Cell a
5.1554
Å
Cell b
7.6285
Å
Cell c
8.7415
Å
α angle
115.87
°
β angle
107.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UTlS5
Ba
2.00 · 22.2%
U
1.00 · 11.1%
Tl
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-1.8573
eV/atom
Corrected total energy
-54.8533
eV
Raw total energy
-51.5360
eV

Electronic Structure

Indirect band gap
0.2479
eV
Direct band gap
0.2540
eV
DOS at Fermi level
2.7033
Total magnetisation
1.0016
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

Ba5(US4)3 Ba3US6 Ba2U(TlS2)3

Computed at

2023-01-19 13:53:02.355377

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: agm005178382).

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 agm005178382
data_agm005178382
_cell_length_a     5.15538
_cell_length_b     7.62848
_cell_length_c     8.74149
_cell_angle_alpha  115.87043
_cell_angle_beta   107.15033
_cell_angle_gamma  90.00000
_cell_volume       292.24704
_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
  Ba1 Ba 0.21240 0.21240 0.42481 1.00000
  Ba2 Ba 0.78760 0.78760 0.57519 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  S1 S 0.62965 0.89794 0.25930 1.00000
  S2 S 0.37035 0.10206 0.74070 1.00000
  S3 S 0.37035 0.63864 0.74070 1.00000
  S4 S 0.62965 0.36136 0.25930 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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