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K(Ag4Se3)2

Alexandria ALEX

Alex-ID: agm072895263 · Space group: R-3 (#148)

Basic Information

Formula
K(Ag4Se3)2
Alex-ID
agm072895263
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
366.41
ų
Cell a
7.1595
Å
Cell b
7.1595
Å
Cell c
7.1595
Å
α angle
91.83
°
β angle
91.83
°
γ angle
91.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ag4Se3)2
K
1.00 · 6.7%
Ag
8.00 · 53.3%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-46.5141
eV
Raw total energy
-46.5141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

AgSe2 Ag2Se KAg3Se2

Computed at

2024-10-06 15:28:48.632373

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: agm072895263).

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 agm072895263
data_agm072895263
_cell_length_a     7.15949
_cell_length_b     7.15949
_cell_length_c     7.15949
_cell_angle_alpha  91.83222
_cell_angle_beta   91.83222
_cell_angle_gamma  91.83222
_cell_volume       366.40879
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.33095 0.33095 0.33095 1.00000
  Ag2 Ag 0.66905 0.66905 0.66905 1.00000
  Ag3 Ag 0.63972 0.14755 0.54543 1.00000
  Ag4 Ag 0.54543 0.63972 0.14755 1.00000
  Ag5 Ag 0.14755 0.54543 0.63972 1.00000
  Ag6 Ag 0.36028 0.85245 0.45457 1.00000
  Ag7 Ag 0.45457 0.36028 0.85245 1.00000
  Ag8 Ag 0.85245 0.45457 0.36028 1.00000
  Se1 Se 0.15656 0.63000 0.22302 1.00000
  Se2 Se 0.22302 0.15656 0.63000 1.00000
  Se3 Se 0.63000 0.22302 0.15656 1.00000
  Se4 Se 0.84344 0.37000 0.77698 1.00000
  Se5 Se 0.77698 0.84344 0.37000 1.00000
  Se6 Se 0.37000 0.77698 0.84344 1.00000
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