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Ba4TlS5

Alexandria ALEX

Alex-ID: agm003660065 · Space group: I4 (#79)

Basic Information

Formula
Ba4TlS5
Alex-ID
agm003660065
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
326.28
ų
Cell a
6.3882
Å
Cell b
7.8280
Å
Cell c
7.8280
Å
α angle
80.42
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlS5
Ba
4.00 · 40.0%
Tl
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-1.9899
eV/atom
Corrected total energy
-50.5932
eV
Raw total energy
-47.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

BaS2 Ba(TlS)2 BaS

Computed at

2022-04-08 04:09:55.165272

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: agm003660065).

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 agm003660065
data_agm003660065
_cell_length_a     6.38817
_cell_length_b     7.82797
_cell_length_c     7.82797
_cell_angle_alpha  80.41606
_cell_angle_beta   65.91856
_cell_angle_gamma  65.91856
_cell_volume       326.27547
_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 0.40003 0.40107 0.80330 1.00000
  Ba2 Ba 0.80109 0.80330 0.59893 1.00000
  Ba3 Ba 0.20333 0.19670 0.40107 1.00000
  Ba4 Ba 0.60439 0.59893 0.19670 1.00000
  Tl1 Tl 0.02786 1.00000 1.00000 1.00000
  S1 S 0.90238 0.39785 0.79999 1.00000
  S2 S 0.30023 0.79999 0.60215 1.00000
  S3 S 0.70238 0.20001 0.39785 1.00000
  S4 S 0.10023 0.60215 0.20001 1.00000
  S5 S 0.46839 0.00000 0.00000 1.00000
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