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KPa3S7

Alexandria ALEX

Alex-ID: agm005972025 · Space group: C2/m (#12)

Basic Information

Formula
KPa3S7
Alex-ID
agm005972025
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.99
ų
Cell a
6.5654
Å
Cell b
7.0460
Å
Cell c
6.5654
Å
α angle
103.80
°
β angle
95.10
°
γ angle
103.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa3S7
K
1.00 · 9.1%
Pa
3.00 · 27.3%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-1.9647
eV/atom
Corrected total energy
-80.1023
eV
Raw total energy
-75.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
10.8234
Total magnetisation
2.0770
μB

Additional Information

Prototype ID

AB3C7_181_spg12

Decomposition

KPa2S5 PaS2

Computed at

2023-08-12 21:53:11.431609

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: agm005972025).

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 agm005972025
data_agm005972025
_cell_length_a     6.56540
_cell_length_b     7.04603
_cell_length_c     6.56540
_cell_angle_alpha  103.80059
_cell_angle_beta   95.09701
_cell_angle_gamma  103.80059
_cell_volume       282.99236
_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 0.50000 0.50000 1.00000
  Pa1 Pa 0.22718 0.00000 0.77282 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.77282 1.00000 0.22718 1.00000
  S1 S 0.85767 0.77123 0.85767 1.00000
  S2 S 0.97292 0.74826 0.37371 1.00000
  S3 S 0.62629 0.25174 0.02708 1.00000
  S4 S 0.37371 0.74826 0.97292 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.02708 0.25174 0.62629 1.00000
  S7 S 0.14233 0.22877 0.14233 1.00000
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