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KCuSe

Alexandria ALEX

Alex-ID: agm005606503 · Space group: Immm (#71)

Basic Information

Formula
KCuSe
Alex-ID
agm005606503
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.23
ų
Cell a
4.2525
Å
Cell b
6.6690
Å
Cell c
6.6734
Å
α angle
79.12
°
β angle
71.42
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuSe
K
2.00 · 33.3%
Cu
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.5753
eV/atom
Corrected total energy
-20.9570
eV
Raw total energy
-20.9570
eV

Electronic Structure

Indirect band gap
0.7586
eV
Direct band gap
0.9947
eV
DOS at Fermi level
-0.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7807_spg71

Decomposition

KCuSe

Computed at

2023-06-17 17:14:53.909698

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: agm005606503).

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 agm005606503
data_agm005606503
_cell_length_a     4.25251
_cell_length_b     6.66901
_cell_length_c     6.67341
_cell_angle_alpha  79.11583
_cell_angle_beta   71.42076
_cell_angle_gamma  71.40806
_cell_volume       169.22931
_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 0.78482 0.71542 0.71493 1.00000
  K2 K 0.21518 0.28458 0.28507 1.00000
  Cu1 Cu 0.00036 0.84498 0.15431 1.00000
  Cu2 Cu 0.99964 0.15502 0.84569 1.00000
  Se1 Se 0.50025 0.74525 0.25425 1.00000
  Se2 Se 0.49975 0.25475 0.74575 1.00000
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