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TlAsS4

Alexandria ALEX

Alex-ID: agm003757263 · Space group: C2/m (#12)

Basic Information

Formula
TlAsS4
Alex-ID
agm003757263
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.06
ų
Cell a
7.9792
Å
Cell b
6.7753
Å
Cell c
7.7741
Å
α angle
115.83
°
β angle
102.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsS4
Tl
2.00 · 16.7%
As
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.4909
eV/atom
Corrected total energy
-52.9420
eV
Raw total energy
-47.6343
eV

Electronic Structure

Indirect band gap
0.1637
eV
Direct band gap
0.4318
eV
DOS at Fermi level
2.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2146_spg12

Decomposition

AsS2 TlAsS2 TlS11

Computed at

2022-04-19 04:22:19.134719

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: agm003757263).

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 agm003757263
data_agm003757263
_cell_length_a     7.97917
_cell_length_b     6.77530
_cell_length_c     7.77412
_cell_angle_alpha  115.83366
_cell_angle_beta   102.56356
_cell_angle_gamma  90.00000
_cell_volume       367.06375
_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
  Tl1 Tl 0.86554 0.79234 0.58468 1.00000
  Tl2 Tl 0.13446 0.20766 0.41532 1.00000
  As1 As 0.19889 0.56829 0.13658 1.00000
  As2 As 0.80111 0.43171 0.86342 1.00000
  S1 S 0.20110 0.72539 0.45079 1.00000
  S2 S 0.47638 0.11761 0.85968 1.00000
  S3 S 1.00000 0.24997 1.00000 1.00000
  S4 S 0.52362 0.25794 0.14032 1.00000
  S5 S 0.79890 0.27461 0.54921 1.00000
  S6 S 0.52362 0.88239 0.14032 1.00000
  S7 S 0.00000 0.75003 0.00000 1.00000
  S8 S 0.47638 0.74206 0.85968 1.00000
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