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K2Y(AgSe2)2

Alexandria ALEX

Alex-ID: agm004563010 · Space group: C2/m (#12)

Basic Information

Formula
K2Y(AgSe2)2
Alex-ID
agm004563010
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.27
ų
Cell a
4.1545
Å
Cell b
8.0811
Å
Cell c
8.0515
Å
α angle
108.76
°
β angle
104.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Y(AgSe2)2
K
2.00 · 22.2%
Y
1.00 · 11.1%
Ag
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.0150
eV/atom
Corrected total energy
-37.4674
eV
Raw total energy
-37.4674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2Se5 K2Se3 KYSe2 KAg3Se2

Computed at

2022-06-19 14:34:04.964617

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: agm004563010).

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 agm004563010
data_agm004563010
_cell_length_a     4.15445
_cell_length_b     8.08108
_cell_length_c     8.05148
_cell_angle_alpha  108.75599
_cell_angle_beta   104.95101
_cell_angle_gamma  90.00000
_cell_volume       246.26990
_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 0.12987 0.56499 0.25975 1.00000
  K2 K 0.87013 0.43501 0.74025 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.67941 0.98260 0.35882 1.00000
  Ag2 Ag 0.32059 0.01740 0.64118 1.00000
  Se1 Se 0.19769 0.20042 0.39539 1.00000
  Se2 Se 0.80231 0.79958 0.60461 1.00000
  Se3 Se 0.51044 0.75769 0.02087 1.00000
  Se4 Se 0.48956 0.24231 0.97913 1.00000
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