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K4PrS8

Alexandria ALEX

Alex-ID: agm098199819 · Space group: P1 (#1)

Basic Information

Formula
K4PrS8
Alex-ID
agm098199819
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
422.60
ų
Cell a
4.7898
Å
Cell b
9.2335
Å
Cell c
10.4988
Å
α angle
114.43
°
β angle
88.52
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PrS8
K
4.00 · 30.8%
Pr
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-1.2888
eV/atom
Corrected total energy
-58.9663
eV
Raw total energy
-53.6586
eV

Electronic Structure

Indirect band gap
0.0791
eV
Direct band gap
0.2868
eV
DOS at Fermi level
2.5240
Total magnetisation
0.9171
μB

Additional Information

Prototype ID

AB4C8_1367_spg1

Decomposition

K2S3 KPrS2 KS3

Computed at

2025-06-19 12:53:00

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: agm098199819).

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 agm098199819
data_agm098199819
_cell_length_a     4.78978
_cell_length_b     9.23348
_cell_length_c     10.49877
_cell_angle_alpha  114.42743
_cell_angle_beta   88.52051
_cell_angle_gamma  90.15306
_cell_volume       422.60214
_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 0.04696 0.86390 0.75596 1.00000
  K2 K 0.06850 0.03347 0.48679 1.00000
  K3 K 0.05697 0.39801 0.88575 1.00000
  K4 K 0.07534 0.49851 0.37384 1.00000
  Pr1 Pr 0.53855 0.05786 0.13999 1.00000
  S1 S 0.58974 0.26689 0.42720 1.00000
  S2 S 0.55465 0.15107 0.91708 1.00000
  S3 S 0.56094 0.81866 0.53523 1.00000
  S4 S 0.26745 0.76546 0.98456 1.00000
  S5 S 0.57977 0.34836 0.11442 1.00000
  S6 S 0.56094 0.25577 0.62013 1.00000
  S7 S 0.04000 0.91201 0.16706 1.00000
  S8 S 0.56020 0.63003 0.59197 1.00000
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