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K2Ce2CuSe6

Alexandria ALEX

Alex-ID: agm004583902 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Ce2CuSe6
Alex-ID
agm004583902
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.71
ų
Cell a
7.2216
Å
Cell b
7.2216
Å
Cell c
8.1960
Å
α angle
97.84
°
β angle
97.84
°
γ angle
121.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce2CuSe6
K
2.00 · 18.2%
Ce
2.00 · 18.2%
Cu
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-1.1884
eV/atom
Corrected total energy
-52.2481
eV
Raw total energy
-52.2481
eV

Electronic Structure

Indirect band gap
0.1070
eV
Direct band gap
0.2042
eV
DOS at Fermi level
6.0335
Total magnetisation
0.7517
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2Se5 K2CeSe3 Ce2Se5 KCeCuSe3

Computed at

2022-06-23 20:48:29.213516

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: agm004583902).

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 agm004583902
data_agm004583902
_cell_length_a     7.22165
_cell_length_b     7.22165
_cell_length_c     8.19602
_cell_angle_alpha  97.84178
_cell_angle_beta   97.84178
_cell_angle_gamma  121.55788
_cell_volume       349.71286
_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 0.83842 0.16158 0.00000 1.00000
  K2 K 0.16158 0.83842 0.00000 1.00000
  Ce1 Ce 0.33355 0.66645 0.50000 1.00000
  Ce2 Ce 0.66645 0.33355 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76958 0.76958 0.67651 1.00000
  Se2 Se 0.06610 0.40474 0.70254 1.00000
  Se3 Se 0.23042 0.23042 0.32349 1.00000
  Se4 Se 0.40474 0.06610 0.70254 1.00000
  Se5 Se 0.93390 0.59526 0.29746 1.00000
  Se6 Se 0.59526 0.93390 0.29746 1.00000
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