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KCuSe2

Alexandria ALEX

Alex-ID: agm005648474 · Space group: C2/c (#15)

Basic Information

Formula
KCuSe2
Alex-ID
agm005648474
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
200.96
ų
Cell a
5.2803
Å
Cell b
6.3685
Å
Cell c
6.3685
Å
α angle
96.65
°
β angle
102.59
°
γ angle
102.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuSe2
K
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.5230
eV/atom
Corrected total energy
-28.6708
eV
Raw total energy
-28.6708
eV

Electronic Structure

Indirect band gap
0.4629
eV
Direct band gap
0.4651
eV
DOS at Fermi level
-0.1136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1339_spg15

Decomposition

K2Se3 K2Se5 K(CuSe)2

Computed at

2023-07-12 04:12:16.457072

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: agm005648474).

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 agm005648474
data_agm005648474
_cell_length_a     5.28029
_cell_length_b     6.36847
_cell_length_c     6.36847
_cell_angle_alpha  96.65001
_cell_angle_beta   102.59217
_cell_angle_gamma  102.59215
_cell_volume       200.95524
_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 0.25412 0.89257 0.61157 1.00000
  K2 K 0.75412 0.61157 0.89257 1.00000
  Cu1 Cu 0.25510 0.28470 0.21802 1.00000
  Cu2 Cu 0.75510 0.21802 0.28470 1.00000
  Se1 Se 0.10075 0.34969 0.60710 1.00000
  Se2 Se 0.60075 0.60710 0.34969 1.00000
  Se3 Se 0.40734 0.89658 0.15426 1.00000
  Se4 Se 0.90734 0.15426 0.89658 1.00000
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