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K(AgSe2)2

Alexandria ALEX

Alex-ID: agm096407969 · Space group: P2 (#3)

Basic Information

Formula
K(AgSe2)2
Alex-ID
agm096407969
Elements
3
Sites
7
Space group
P2 (#3)
Crystal system
monoclinic
Volume
250.13
ų
Cell a
5.5494
Å
Cell b
5.4355
Å
Cell c
8.2972
Å
α angle
90.00
°
β angle
91.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AgSe2)2
K
1.00 · 14.3%
Ag
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-22.5757
eV
Raw total energy
-22.5757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

K2Se5 KAg3Se2 Se

Computed at

2025-04-10 20:44:00

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: agm096407969).

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 agm096407969
data_agm096407969
_cell_length_a     5.54941
_cell_length_b     5.43545
_cell_length_c     8.29716
_cell_angle_alpha  90.00000
_cell_angle_beta   91.89745
_cell_angle_gamma  90.00000
_cell_volume       250.13448
_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 0.00000 0.46658 0.50000 1.00000
  Ag1 Ag 0.50000 0.99335 0.50000 1.00000
  Ag2 Ag 0.50000 0.01183 0.00000 1.00000
  Se1 Se 0.58964 0.71779 0.24978 1.00000
  Se2 Se 0.41036 0.71779 0.75022 1.00000
  Se3 Se 0.43958 0.29795 0.25240 1.00000
  Se4 Se 0.56042 0.29795 0.74760 1.00000
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