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KLi2(USe3)2

Alexandria ALEX

Alex-ID: agm004575673 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
KLi2(USe3)2
Alex-ID
agm004575673
Elements
4
Sites
11
Space group
P-31m (#162)
Crystal system
trigonal
Volume
316.27
ų
Cell a
7.2846
Å
Cell b
10.0228
Å
Cell c
6.8825
Å
α angle
133.38
°
β angle
90.07
°
γ angle
68.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2(USe3)2
K
1.00 · 9.1%
Li
2.00 · 18.2%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.1653
eV/atom
Corrected total energy
-61.2677
eV
Raw total energy
-61.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.7506
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_256_spg12

Decomposition

K2Li(USe3)2 Li2USe3 Li3USe4 KU2Se5

Computed at

2022-06-24 01:50:31.069020

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: agm004575673).

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 agm004575673
data_agm004575673
_cell_length_a     7.28459
_cell_length_b     10.02282
_cell_length_c     6.88248
_cell_angle_alpha  133.38281
_cell_angle_beta   90.06836
_cell_angle_gamma  68.63807
_cell_volume       316.26741
_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 0.50000 0.00000 0.50000 1.00000
  Li1 Li 0.16602 0.66779 0.66786 1.00000
  Li2 Li 0.83398 0.33221 0.33214 1.00000
  U1 U 0.83329 0.33339 0.83338 1.00000
  U2 U 0.16671 0.66661 0.16662 1.00000
  Se1 Se 0.49965 0.60841 0.86522 1.00000
  Se2 Se 0.89203 0.60821 0.35134 1.00000
  Se3 Se 0.10873 0.99990 0.74308 1.00000
  Se4 Se 0.10797 0.39179 0.64866 1.00000
  Se5 Se 0.89127 0.00010 0.25692 1.00000
  Se6 Se 0.50035 0.39159 0.13478 1.00000
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