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Ta(TlS)4

Alexandria ALEX

Alex-ID: agm006038249 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Ta(TlS)4
Alex-ID
agm006038249
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
585.55
ų
Cell a
8.4007
Å
Cell b
8.3488
Å
Cell c
8.3488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(TlS)4
Ta
2.00 · 11.1%
Tl
8.00 · 44.4%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.8154
eV/atom
Corrected total energy
-90.3327
eV
Raw total energy
-85.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

TaTl3S4 Tl

Computed at

2023-08-11 02:04:53.555552

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: agm006038249).

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 agm006038249
data_agm006038249
_cell_length_a     8.40071
_cell_length_b     8.34877
_cell_length_c     8.34877
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       585.54601
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.37046 0.24214 0.99995 1.00000
  Tl2 Tl 0.87046 0.50005 0.74214 1.00000
  Tl3 Tl 0.37046 0.75786 0.00005 1.00000
  Tl4 Tl 0.12954 0.25786 0.50005 1.00000
  Tl5 Tl 0.62954 0.99995 0.75786 1.00000
  Tl6 Tl 0.12954 0.74214 0.49995 1.00000
  Tl7 Tl 0.87046 0.49995 0.25786 1.00000
  Tl8 Tl 0.62954 0.00005 0.24214 1.00000
  S1 S 0.66702 0.71858 0.49996 1.00000
  S2 S 0.66702 0.28142 0.50004 1.00000
  S3 S 0.16702 0.99996 0.78142 1.00000
  S4 S 0.83298 0.21858 0.99996 1.00000
  S5 S 0.83298 0.78142 0.00004 1.00000
  S6 S 0.33298 0.49996 0.28142 1.00000
  S7 S 0.33298 0.50004 0.71858 1.00000
  S8 S 0.16702 0.00004 0.21858 1.00000
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