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K(U3Se4)2

Alexandria ALEX

Alex-ID: agm003700569 · Space group: R-3 (#148)

Basic Information

Formula
K(U3Se4)2
Alex-ID
agm003700569
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
387.74
ų
Cell a
7.6818
Å
Cell b
7.6818
Å
Cell c
7.6818
Å
α angle
70.12
°
β angle
70.12
°
γ angle
70.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(U3Se4)2
K
1.00 · 6.7%
U
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-0.9169
eV/atom
Corrected total energy
-110.5094
eV
Raw total energy
-110.5094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
36.1641
Total magnetisation
20.0384
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

K2(USe2)3 U2Se U2Se3

Computed at

2022-04-13 13:43:36.680712

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: agm003700569).

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 agm003700569
data_agm003700569
_cell_length_a     7.68176
_cell_length_b     7.68176
_cell_length_c     7.68176
_cell_angle_alpha  70.11618
_cell_angle_beta   70.11618
_cell_angle_gamma  70.11618
_cell_volume       387.73576
_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 0.54487 0.31155 0.92302 1.00000
  U2 U 0.31155 0.92302 0.54487 1.00000
  U3 U 0.92302 0.54487 0.31155 1.00000
  U4 U 0.45513 0.68845 0.07698 1.00000
  U5 U 0.68845 0.07698 0.45513 1.00000
  U6 U 0.07698 0.45513 0.68845 1.00000
  Se1 Se 0.67137 0.67137 0.67137 1.00000
  Se2 Se 0.32863 0.32863 0.32863 1.00000
  Se3 Se 0.62377 0.90075 0.19433 1.00000
  Se4 Se 0.90075 0.19433 0.62377 1.00000
  Se5 Se 0.19433 0.62377 0.90075 1.00000
  Se6 Se 0.37623 0.09925 0.80567 1.00000
  Se7 Se 0.09925 0.80567 0.37623 1.00000
  Se8 Se 0.80567 0.37623 0.09925 1.00000
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