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K3PaS4

Alexandria ALEX

Alex-ID: agm056599990 · Space group: P2/c (#13)

Basic Information

Formula
K3PaS4
Alex-ID
agm056599990
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
475.13
ų
Cell a
8.8397
Å
Cell b
7.3023
Å
Cell c
7.8182
Å
α angle
70.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PaS4
K
6.00 · 37.5%
Pa
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8493
eV/atom
Corrected total energy
-88.2184
eV
Raw total energy
-82.9107
eV

Electronic Structure

Indirect band gap
1.9927
eV
Direct band gap
2.0378
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_771_spg2

Decomposition

K3PaS4

Computed at

2024-11-01 08:40:32.791718

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: agm056599990).

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 agm056599990
data_agm056599990
_cell_length_a     8.83970
_cell_length_b     7.30228
_cell_length_c     7.81822
_cell_angle_alpha  70.30075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.12994
_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 0.61546 0.75000 0.50000 1.00000
  K2 K 0.38454 0.25000 0.50000 1.00000
  K3 K 0.38479 0.75000 0.00000 1.00000
  K4 K 0.88172 0.75000 0.00000 1.00000
  K5 K 0.61521 0.25000 0.00000 1.00000
  K6 K 0.11828 0.25000 0.00000 1.00000
  Pa1 Pa 0.12292 0.75000 0.50000 1.00000
  Pa2 Pa 0.87708 0.25000 0.50000 1.00000
  S1 S 0.32599 0.54562 0.72061 1.00000
  S2 S 0.09742 0.99891 0.69095 1.00000
  S3 S 0.67401 0.04562 0.72061 1.00000
  S4 S 0.90258 0.49891 0.69095 1.00000
  S5 S 0.09742 0.50109 0.30905 1.00000
  S6 S 0.32599 0.95438 0.27939 1.00000
  S7 S 0.90258 0.00109 0.30905 1.00000
  S8 S 0.67401 0.45438 0.27939 1.00000
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