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Pr3Tl4InS8

Alexandria ALEX

Alex-ID: agm004728641 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Tl4InS8
Alex-ID
agm004728641
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.42
ų
Cell a
8.2949
Å
Cell b
8.9083
Å
Cell c
8.2939
Å
α angle
117.76
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tl4InS8
Pr
3.00 · 18.8%
Tl
4.00 · 25.0%
In
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.5067
eV/atom
Corrected total energy
-83.7128
eV
Raw total energy
-78.4051
eV

Electronic Structure

Indirect band gap
0.1451
eV
Direct band gap
0.1451
eV
DOS at Fermi level
0.2050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

PrTlS2 TlInS2

Computed at

2023-02-05 13:49:26.526128

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: agm004728641).

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 agm004728641
data_agm004728641
_cell_length_a     8.29489
_cell_length_b     8.90833
_cell_length_c     8.29388
_cell_angle_alpha  117.76147
_cell_angle_beta   120.00402
_cell_angle_gamma  90.00000
_cell_volume       447.42360
_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
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22685 0.70235 0.97550 1.00000
  S2 S 0.22699 0.70247 0.45399 1.00000
  S3 S 0.26435 0.29304 0.52871 1.00000
  S4 S 0.74865 0.70235 0.97550 1.00000
  S5 S 0.25135 0.29765 0.02450 1.00000
  S6 S 0.73565 0.70696 0.47129 1.00000
  S7 S 0.77301 0.29753 0.54601 1.00000
  S8 S 0.77315 0.29765 0.02450 1.00000
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