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KU(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787641 · Space group: I222 (#23)

Basic Information

Formula
KU(CuSe2)2
Alex-ID
agm004787641
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
218.44
ų
Cell a
6.6197
Å
Cell b
6.6366
Å
Cell c
6.6366
Å
α angle
72.26
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU(CuSe2)2
K
1.00 · 12.5%
U
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2644
eV/atom
Formation energy
-0.5519
eV/atom
Corrected total energy
-39.0875
eV
Raw total energy
-39.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
6.3905
Total magnetisation
0.9868
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

KUCuSe3 CuSe

Computed at

2022-07-16 16:38:29.499931

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: agm004787641).

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 agm004787641
data_agm004787641
_cell_length_a     6.61967
_cell_length_b     6.63664
_cell_length_c     6.63664
_cell_angle_alpha  72.26354
_cell_angle_beta   60.08452
_cell_angle_gamma  60.08452
_cell_volume       218.43683
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.14797 0.35203 0.35203 1.00000
  Cu2 Cu 0.85203 0.64797 0.64797 1.00000
  Se1 Se 0.45043 0.11964 0.50328 1.00000
  Se2 Se 0.07335 0.88036 0.49672 1.00000
  Se3 Se 0.92665 0.50328 0.11964 1.00000
  Se4 Se 0.54957 0.49672 0.88036 1.00000
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