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K2U(CuSe3)2

Alexandria ALEX

Alex-ID: agm004573129 · Space group: P-3 (#147)

Basic Information

Formula
K2U(CuSe3)2
Alex-ID
agm004573129
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
340.18
ų
Cell a
7.5062
Å
Cell b
7.5062
Å
Cell c
6.9716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U(CuSe3)2
K
2.00 · 18.2%
U
1.00 · 9.1%
Cu
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-49.7325
eV
Raw total energy
-49.7325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_287_spg164

Decomposition

K2Se5 K2UCu3Se5 KUCuSe3 Se

Computed at

2022-06-23 20:51:02.458436

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: agm004573129).

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 agm004573129
data_agm004573129
_cell_length_a     7.50624
_cell_length_b     7.50624
_cell_length_c     6.97162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       340.18087
_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 0.66667 0.33333 0.71579 1.00000
  K2 K 0.33333 0.66667 0.28421 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.78687 1.00000
  Cu2 Cu 0.66667 0.33333 0.21313 1.00000
  Se1 Se 0.11887 0.31786 0.75674 1.00000
  Se2 Se 0.68214 0.80101 0.75674 1.00000
  Se3 Se 0.19899 0.88113 0.75674 1.00000
  Se4 Se 0.88113 0.68214 0.24326 1.00000
  Se5 Se 0.31786 0.19899 0.24326 1.00000
  Se6 Se 0.80101 0.11887 0.24326 1.00000
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