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K3Pa(AgSe3)2

Alexandria ALEX

Alex-ID: agm004635951 · Space group: C2/m (#12)

Basic Information

Formula
K3Pa(AgSe3)2
Alex-ID
agm004635951
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.11
ų
Cell a
7.2780
Å
Cell b
7.2780
Å
Cell c
8.0930
Å
α angle
97.67
°
β angle
97.67
°
γ angle
124.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pa(AgSe3)2
K
3.00 · 25.0%
Pa
1.00 · 8.3%
Ag
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.8572
eV/atom
Corrected total energy
-49.7375
eV
Raw total energy
-49.7375
eV

Electronic Structure

Indirect band gap
0.0204
eV
Direct band gap
0.0814
eV
DOS at Fermi level
7.6499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

K3PaSe4 KPaSe3 KAg3Se2 AgSe2

Computed at

2022-07-24 18:48:56.316172

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: agm004635951).

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 agm004635951
data_agm004635951
_cell_length_a     7.27795
_cell_length_b     7.27795
_cell_length_c     8.09303
_cell_angle_alpha  97.66826
_cell_angle_beta   97.66826
_cell_angle_gamma  124.13800
_cell_volume       340.10903
_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 0.17621 0.82379 0.50000 1.00000
  K2 K 0.82379 0.17621 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.34821 0.65179 0.00000 1.00000
  Ag2 Ag 0.65179 0.34821 0.00000 1.00000
  Se1 Se 0.91391 0.59600 0.80433 1.00000
  Se2 Se 0.75868 0.75868 0.22079 1.00000
  Se3 Se 0.08609 0.40400 0.19567 1.00000
  Se4 Se 0.59600 0.91391 0.80433 1.00000
  Se5 Se 0.24132 0.24132 0.77921 1.00000
  Se6 Se 0.40400 0.08609 0.19567 1.00000
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