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K9Ag2Se

Alexandria ALEX

Alex-ID: agm101784243 · Space group: Pm (#6)

Basic Information

Formula
K9Ag2Se
Alex-ID
agm101784243
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
656.47
ų
Cell a
13.3927
Å
Cell b
4.5452
Å
Cell c
12.2684
Å
α angle
90.00
°
β angle
118.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9Ag2Se
K
9.00 · 75.0%
Ag
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.1868
eV/atom
Corrected total energy
-21.3539
eV
Raw total energy
-21.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_490_spg44

Decomposition

K2Ag3 K2Se K

Computed at

2025-05-19 20:38:36

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: agm101784243).

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 agm101784243
data_agm101784243
_cell_length_a     13.39270
_cell_length_b     4.54518
_cell_length_c     12.26842
_cell_angle_alpha  90.00000
_cell_angle_beta   118.47298
_cell_angle_gamma  90.00000
_cell_volume       656.47401
_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 0.84511 0.00000 0.67101 1.00000
  K2 K 0.25180 0.50000 0.41558 1.00000
  K3 K 0.55508 0.50000 0.06171 1.00000
  K4 K 0.52763 0.00000 0.35434 1.00000
  K5 K 0.01911 0.00000 0.02399 1.00000
  K6 K 0.22960 0.00000 0.89921 1.00000
  K7 K 0.53665 0.00000 0.74239 1.00000
  K8 K 0.05138 0.50000 0.59108 1.00000
  K9 K 0.85791 0.00000 0.25654 1.00000
  Ag1 Ag 0.74861 0.50000 0.39449 1.00000
  Ag2 Ag 0.34492 0.50000 0.74732 1.00000
  Se1 Se 0.03221 0.50000 0.84233 1.00000
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