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PrTl3(BiS3)2

Alexandria ALEX

Alex-ID: agm044707602 · Space group: C2/m (#12)

Basic Information

Formula
PrTl3(BiS3)2
Alex-ID
agm044707602
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.69
ų
Cell a
9.8141
Å
Cell b
9.8141
Å
Cell c
8.8798
Å
α angle
72.26
°
β angle
107.74
°
γ angle
155.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl3(BiS3)2
Pr
1.00 · 8.3%
Tl
3.00 · 25.0%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.0912
eV/atom
Corrected total energy
-57.5038
eV
Raw total energy
-53.5230
eV

Electronic Structure

Indirect band gap
1.0872
eV
Direct band gap
1.2452
eV
DOS at Fermi level
-0.0042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrTlS2 TlBiS2

Computed at

2024-12-04 15:34:32

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: agm044707602).

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 agm044707602
data_agm044707602
_cell_length_a     9.81410
_cell_length_b     9.81410
_cell_length_c     8.87982
_cell_angle_alpha  72.25895
_cell_angle_beta   107.74105
_cell_angle_gamma  155.44552
_cell_volume       337.69212
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16686 0.83314 0.83027 1.00000
  Tl3 Tl 0.83314 0.16686 0.16973 1.00000
  Bi1 Bi 0.16710 0.83290 0.33314 1.00000
  Bi2 Bi 0.83290 0.16710 0.66686 1.00000
  S1 S 0.65885 0.34115 0.10665 1.00000
  S2 S 0.32354 0.67646 0.44024 1.00000
  S3 S 0.34115 0.65885 0.89335 1.00000
  S4 S 0.98958 0.01042 0.77194 1.00000
  S5 S 0.01042 0.98958 0.22806 1.00000
  S6 S 0.67646 0.32354 0.55976 1.00000
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