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K2Ce2AgSe6

Alexandria ALEX

Alex-ID: agm004584010 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Ce2AgSe6
Alex-ID
agm004584010
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.78
ų
Cell a
7.2917
Å
Cell b
7.2917
Å
Cell c
8.1888
Å
α angle
97.57
°
β angle
97.57
°
γ angle
121.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce2AgSe6
K
2.00 · 18.2%
Ce
2.00 · 18.2%
Ag
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-1.2145
eV/atom
Corrected total energy
-51.2268
eV
Raw total energy
-51.2268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3038
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2CeSe3 K2Se5 Ce2Se5 KCeAgSe3

Computed at

2022-06-23 22:15:30.433457

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: agm004584010).

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 agm004584010
data_agm004584010
_cell_length_a     7.29167
_cell_length_b     7.29167
_cell_length_c     8.18881
_cell_angle_alpha  97.57322
_cell_angle_beta   97.57322
_cell_angle_gamma  121.42759
_cell_volume       357.77715
_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 0.84012 0.15988 0.00000 1.00000
  K2 K 0.15988 0.84012 0.00000 1.00000
  Ce1 Ce 0.33320 0.66680 0.50000 1.00000
  Ce2 Ce 0.66680 0.33320 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74736 0.74736 0.68812 1.00000
  Se2 Se 0.06501 0.41456 0.70551 1.00000
  Se3 Se 0.25264 0.25264 0.31188 1.00000
  Se4 Se 0.41456 0.06501 0.70551 1.00000
  Se5 Se 0.93499 0.58544 0.29449 1.00000
  Se6 Se 0.58544 0.93499 0.29449 1.00000
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