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K3(USe3)2

Alexandria ALEX

Alex-ID: agm034131829 · Space group: C2/m (#12)

Basic Information

Formula
K3(USe3)2
Alex-ID
agm034131829
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.43
ų
Cell a
7.5166
Å
Cell b
7.5166
Å
Cell c
8.0506
Å
α angle
82.16
°
β angle
82.16
°
γ angle
121.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(USe3)2
K
3.00 · 27.3%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2486
eV/atom
Corrected total energy
-60.5608
eV
Raw total energy
-60.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.2780
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B3C6_768_spg12

Decomposition

K3(USe3)2

Computed at

2024-11-15 02:33:26.275013

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: agm034131829).

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 agm034131829
data_agm034131829
_cell_length_a     7.51661
_cell_length_b     7.51661
_cell_length_c     8.05059
_cell_angle_alpha  82.15670
_cell_angle_beta   82.15670
_cell_angle_gamma  121.26688
_cell_volume       373.43419
_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 0.15510 0.84490 0.50000 1.00000
  K2 K 0.84490 0.15510 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66461 0.33539 0.00000 1.00000
  U2 U 0.33539 0.66461 0.00000 1.00000
  Se1 Se 0.68055 0.68055 0.79254 1.00000
  Se2 Se 0.43793 0.05609 0.79760 1.00000
  Se3 Se 0.31945 0.31945 0.20746 1.00000
  Se4 Se 0.05609 0.43793 0.79760 1.00000
  Se5 Se 0.56207 0.94391 0.20240 1.00000
  Se6 Se 0.94391 0.56207 0.20240 1.00000
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