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Pa2TlS5

Alexandria ALEX

Alex-ID: agm045503822 · Space group: I4/mcm (#140)

Basic Information

Formula
Pa2TlS5
Alex-ID
agm045503822
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
406.42
ų
Cell a
8.9098
Å
Cell b
8.9098
Å
Cell c
8.9098
Å
α angle
129.88
°
β angle
129.88
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2TlS5
Pa
4.00 · 25.0%
Tl
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.8076
eV/atom
Corrected total energy
-112.9231
eV
Raw total energy
-106.2885
eV

Electronic Structure

Indirect band gap
0.1985
eV
Direct band gap
0.2563
eV
DOS at Fermi level
3.8423
Total magnetisation
2.0890
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

PaTlS3 PaS2

Computed at

2024-10-02 08:33:16.539050

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: agm045503822).

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 agm045503822
data_agm045503822
_cell_length_a     8.90983
_cell_length_b     8.90983
_cell_length_c     8.90983
_cell_angle_alpha  129.88264
_cell_angle_beta   129.88264
_cell_angle_gamma  73.59445
_cell_volume       406.41692
_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 0.83946 0.33946 0.17893 1.00000
  Pa2 Pa 0.33946 0.16054 0.50000 1.00000
  Pa3 Pa 0.66054 0.83946 0.50000 1.00000
  Pa4 Pa 0.16054 0.66054 0.82107 1.00000
  Tl1 Tl 0.75000 0.75000 0.00000 1.00000
  Tl2 Tl 0.25000 0.25000 0.00000 1.00000
  S1 S 0.23719 0.73719 0.21028 1.00000
  S2 S 0.47309 0.97309 0.21028 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.52691 0.02691 0.78972 1.00000
  S6 S 0.02691 0.23719 0.50000 1.00000
  S7 S 0.73719 0.52691 0.50000 1.00000
  S8 S 0.97309 0.76281 0.50000 1.00000
  S9 S 0.26281 0.47309 0.50000 1.00000
  S10 S 0.76281 0.26281 0.78972 1.00000
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