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KPa2(AgS3)2

Alexandria ALEX

Alex-ID: agm004575862 · Space group: P-1 (#2)

Basic Information

Formula
KPa2(AgS3)2
Alex-ID
agm004575862
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.36
ų
Cell a
7.2147
Å
Cell b
7.8786
Å
Cell c
8.0861
Å
α angle
125.04
°
β angle
91.72
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2(AgS3)2
K
1.00 · 9.1%
Pa
2.00 · 18.2%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.5122
eV/atom
Corrected total energy
-67.2012
eV
Raw total energy
-63.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
7.1103
Total magnetisation
1.1148
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

KPaS3 Pa2S5 Ag2S Ag

Computed at

2022-06-25 01:27:20.678312

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: agm004575862).

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 agm004575862
data_agm004575862
_cell_length_a     7.21466
_cell_length_b     7.87856
_cell_length_c     8.08615
_cell_angle_alpha  125.03914
_cell_angle_beta   91.71926
_cell_angle_gamma  60.12315
_cell_volume       304.35690
_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 0.50000 1.00000
  Pa1 Pa 0.83370 0.33570 0.83466 1.00000
  Pa2 Pa 0.16630 0.66430 0.16534 1.00000
  Ag1 Ag 0.20955 0.74144 0.79835 1.00000
  Ag2 Ag 0.79045 0.25856 0.20165 1.00000
  S1 S 0.40968 0.78454 0.06603 1.00000
  S2 S 0.97006 0.45356 0.17474 1.00000
  S3 S 0.20782 0.83575 0.55699 1.00000
  S4 S 0.02994 0.54644 0.82526 1.00000
  S5 S 0.79218 0.16425 0.44301 1.00000
  S6 S 0.59032 0.21546 0.93397 1.00000
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