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KCdAgSe2

Alexandria ALEX

Alex-ID: agm020451287 · Space group: C2/m (#12)

Basic Information

Formula
KCdAgSe2
Alex-ID
agm020451287
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.09
ų
Cell a
8.3335
Å
Cell b
8.3335
Å
Cell c
9.1330
Å
α angle
75.31
°
β angle
75.31
°
γ angle
30.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdAgSe2
K
2.00 · 20.0%
Cd
2.00 · 20.0%
Ag
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.6431
eV/atom
Corrected total energy
-30.1470
eV
Raw total energy
-30.1470
eV

Electronic Structure

Indirect band gap
0.6944
eV
Direct band gap
0.6944
eV
DOS at Fermi level
-0.0535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_40_spg12

Decomposition

K2Cd3Se4 KAg3Se2

Computed at

2024-10-14 05:36:09.919158

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: agm020451287).

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 agm020451287
data_agm020451287
_cell_length_a     8.33352
_cell_length_b     8.33352
_cell_length_c     9.13297
_cell_angle_alpha  75.31445
_cell_angle_beta   75.31445
_cell_angle_gamma  30.55395
_cell_volume       311.09376
_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 0.71614 0.71614 0.77496 1.00000
  K2 K 0.28386 0.28386 0.22504 1.00000
  Cd1 Cd 0.95975 0.95975 0.74181 1.00000
  Cd2 Cd 0.04025 0.04025 0.25819 1.00000
  Ag1 Ag 0.39241 0.39241 0.55097 1.00000
  Ag2 Ag 0.60759 0.60759 0.44903 1.00000
  Se1 Se 0.63007 0.63007 0.14930 1.00000
  Se2 Se 0.36993 0.36993 0.85070 1.00000
  Se3 Se 0.87794 0.87794 0.40061 1.00000
  Se4 Se 0.12206 0.12206 0.59939 1.00000
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