Navigation

HEAS Data Platform · Materials Science Database

CsK2AgSe2

Alexandria ALEX

Alex-ID: agm095325933 · Space group: R-3m (#166)

Basic Information

Formula
CsK2AgSe2
Alex-ID
agm095325933
Elements
4
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.28
ų
Cell a
5.5497
Å
Cell b
5.5500
Å
Cell c
9.6229
Å
α angle
90.05
°
β angle
106.63
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2AgSe2
Cs
1.00 · 16.7%
K
2.00 · 33.3%
Ag
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.9105
eV/atom
Corrected total energy
-18.3563
eV
Raw total energy
-18.3563
eV

Electronic Structure

Indirect band gap
1.7809
eV
Direct band gap
2.0441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_314_spg166

Decomposition

K3AgSe2 Cs3AgSe2

Computed at

2025-04-16 11:12:49

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: agm095325933).

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 agm095325933
data_agm095325933
_cell_length_a     5.54965
_cell_length_b     5.55003
_cell_length_c     9.62289
_cell_angle_alpha  90.05206
_cell_angle_beta   106.63229
_cell_angle_gamma  119.97639
_cell_volume       242.27579
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  K1 K 0.53713 0.26931 0.80928 1.00000
  K2 K 0.46287 0.73069 0.19072 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.18445 0.09167 0.27310 1.00000
  Se2 Se 0.81555 0.90833 0.72690 1.00000
Get direct link