Navigation

HEAS Data Platform · Materials Science Database

PaTl3S4

Alexandria ALEX

Alex-ID: agm047198087 · Space group: P2/c (#13)

Basic Information

Formula
PaTl3S4
Alex-ID
agm047198087
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
474.39
ų
Cell a
8.8371
Å
Cell b
7.2527
Å
Cell c
7.8305
Å
α angle
70.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl3S4
Pa
2.00 · 12.5%
Tl
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2741
eV/atom
Corrected total energy
-86.5998
eV
Raw total energy
-81.2921
eV

Electronic Structure

Indirect band gap
1.4136
eV
Direct band gap
1.4150
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_264_spg2

Decomposition

PaTl3S4

Computed at

2024-11-01 09:11:48.605060

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: agm047198087).

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 agm047198087
data_agm047198087
_cell_length_a     8.83709
_cell_length_b     7.25265
_cell_length_c     7.83048
_cell_angle_alpha  70.95164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.39346
_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
  Pa1 Pa 0.11726 0.75000 0.50000 1.00000
  Pa2 Pa 0.88274 0.25000 0.50000 1.00000
  Tl1 Tl 0.60881 0.75000 0.50000 1.00000
  Tl2 Tl 0.39119 0.25000 0.50000 1.00000
  Tl3 Tl 0.38609 0.75000 0.00000 1.00000
  Tl4 Tl 0.87994 0.75000 0.00000 1.00000
  Tl5 Tl 0.61391 0.25000 0.00000 1.00000
  Tl6 Tl 0.12006 0.25000 0.00000 1.00000
  S1 S 0.32119 0.54802 0.71821 1.00000
  S2 S 0.10007 0.00240 0.69067 1.00000
  S3 S 0.67881 0.04802 0.71821 1.00000
  S4 S 0.89993 0.50240 0.69067 1.00000
  S5 S 0.10007 0.49760 0.30933 1.00000
  S6 S 0.32119 0.95198 0.28179 1.00000
  S7 S 0.89993 0.99760 0.30933 1.00000
  S8 S 0.67881 0.45198 0.28179 1.00000
Get direct link