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K3U2CuSe6

Alexandria ALEX

Alex-ID: agm004635578 · Space group: C2/m (#12)

Basic Information

Formula
K3U2CuSe6
Alex-ID
agm004635578
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.71
ų
Cell a
7.1949
Å
Cell b
7.1949
Å
Cell c
8.0290
Å
α angle
98.56
°
β angle
98.56
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3U2CuSe6
K
3.00 · 25.0%
U
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
-1.0526
eV/atom
Corrected total energy
-63.6173
eV
Raw total energy
-63.6173
eV

Electronic Structure

Indirect band gap
0.0033
eV
Direct band gap
0.0092
eV
DOS at Fermi level
12.9207
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2USe3 KUCuSe3

Computed at

2022-06-27 13:52:47.482464

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: agm004635578).

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 agm004635578
data_agm004635578
_cell_length_a     7.19486
_cell_length_b     7.19486
_cell_length_c     8.02899
_cell_angle_alpha  98.55869
_cell_angle_beta   98.55869
_cell_angle_gamma  119.98106
_cell_volume       343.70643
_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 0.16409 0.83591 0.50000 1.00000
  K2 K 0.83591 0.16409 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.33306 0.66694 0.00000 1.00000
  U2 U 0.66694 0.33306 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93309 0.59963 0.79922 1.00000
  Se2 Se 0.73341 0.73341 0.19976 1.00000
  Se3 Se 0.06691 0.40037 0.20078 1.00000
  Se4 Se 0.59963 0.93309 0.79922 1.00000
  Se5 Se 0.26659 0.26659 0.80024 1.00000
  Se6 Se 0.40037 0.06691 0.20078 1.00000
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