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Pa(TlS)5

Alexandria ALEX

Alex-ID: agm003673428 · Space group: C2/m (#12)

Basic Information

Formula
Pa(TlS)5
Alex-ID
agm003673428
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.77
ų
Cell a
5.8371
Å
Cell b
7.6323
Å
Cell c
8.9217
Å
α angle
111.63
°
β angle
90.00
°
γ angle
112.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(TlS)5
Pa
1.00 · 9.1%
Tl
5.00 · 45.5%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.0409
eV/atom
Corrected total energy
-53.4172
eV
Raw total energy
-50.0999
eV

Electronic Structure

Indirect band gap
1.3483
eV
Direct band gap
1.3890
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

PaTl3S4 Tl2S

Computed at

2022-04-09 18:07:14.954266

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: agm003673428).

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 agm003673428
data_agm003673428
_cell_length_a     5.83709
_cell_length_b     7.63233
_cell_length_c     8.92169
_cell_angle_alpha  111.62821
_cell_angle_beta   90.00000
_cell_angle_gamma  112.48198
_cell_volume       336.77496
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.70087 0.40174 0.30308 1.00000
  Tl2 Tl 0.65466 0.30931 0.80332 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.34534 0.69069 0.19668 1.00000
  Tl5 Tl 0.29913 0.59826 0.69692 1.00000
  S1 S 0.84867 0.69734 0.10117 1.00000
  S2 S 0.86594 0.73188 0.70104 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13406 0.26812 0.29896 1.00000
  S5 S 0.15133 0.30266 0.89883 1.00000
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