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KCu3Se2

Alexandria ALEX

Alex-ID: agm002155652 · Space group: C2/m (#12)

Basic Information

Formula
KCu3Se2
Alex-ID
agm002155652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.12
ų
Cell a
4.0364
Å
Cell b
7.9127
Å
Cell c
8.4868
Å
α angle
111.69
°
β angle
89.95
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu3Se2
K
2.00 · 16.7%
Cu
6.00 · 50.0%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-45.8813
eV
Raw total energy
-45.8813
eV

Electronic Structure

Indirect band gap
0.0548
eV
Direct band gap
0.0778
eV
DOS at Fermi level
0.1508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

K(CuSe)2 Cu

Computed at

2018-06-13 12:08:40

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: agm002155652).

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 agm002155652
data_agm002155652
_cell_length_a     4.03642
_cell_length_b     7.91268
_cell_length_c     8.48683
_cell_angle_alpha  111.69308
_cell_angle_beta   89.95324
_cell_angle_gamma  104.84751
_cell_volume       242.11901
_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 0.86261 0.72582 0.95006 1.00000
  K2 K 0.13739 0.27418 0.04994 1.00000
  Cu1 Cu 0.31189 0.62292 0.55585 1.00000
  Cu2 Cu 0.94086 0.88249 0.58988 1.00000
  Cu3 Cu 0.68811 0.37708 0.44415 1.00000
  Cu4 Cu 0.41499 0.82709 0.37531 1.00000
  Cu5 Cu 0.58501 0.17291 0.62469 1.00000
  Cu6 Cu 0.05914 0.11751 0.41012 1.00000
  Se1 Se 0.47845 0.95746 0.76933 1.00000
  Se2 Se 0.19558 0.39298 0.68632 1.00000
  Se3 Se 0.80442 0.60702 0.31368 1.00000
  Se4 Se 0.52155 0.04254 0.23067 1.00000
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