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K4PrTh3S8

Alexandria ALEX

Alex-ID: agm004729465 · Space group: R-3m (#166)

Basic Information

Formula
K4PrTh3S8
Alex-ID
agm004729465
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
442.67
ų
Cell a
8.2619
Å
Cell b
8.8802
Å
Cell c
8.2613
Å
α angle
117.73
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PrTh3S8
K
4.00 · 25.0%
Pr
1.00 · 6.3%
Th
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-2.0480
eV/atom
Corrected total energy
-97.2471
eV
Raw total energy
-91.9394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.4742
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

KPrS2 PrTh3S4 K2ThS3

Computed at

2023-02-05 14:10:00.251894

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: agm004729465).

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 agm004729465
data_agm004729465
_cell_length_a     8.26194
_cell_length_b     8.88016
_cell_length_c     8.26126
_cell_angle_alpha  117.73304
_cell_angle_beta   120.00271
_cell_angle_gamma  90.00000
_cell_volume       442.66760
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24150 0.71324 0.97185 1.00000
  S2 S 0.24150 0.71323 0.48300 1.00000
  S3 S 0.26254 0.28774 0.52509 1.00000
  S4 S 0.73035 0.71324 0.97185 1.00000
  S5 S 0.26965 0.28676 0.02815 1.00000
  S6 S 0.73746 0.71226 0.47491 1.00000
  S7 S 0.75850 0.28677 0.51700 1.00000
  S8 S 0.75850 0.28676 0.02815 1.00000
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