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KLi(UTe2)2

Alexandria ALEX

Alex-ID: agm004780077 · Space group: Cmcm (#63)

Basic Information

Formula
KLi(UTe2)2
Alex-ID
agm004780077
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
530.66
ų
Cell a
4.4885
Å
Cell b
7.8231
Å
Cell c
15.7755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi(UTe2)2
K
2.00 · 12.5%
Li
2.00 · 12.5%
U
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.7868
eV/atom
Corrected total energy
-88.9077
eV
Raw total energy
-88.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
25.9938
Total magnetisation
11.9819
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

LiUTe2 K2(UTe2)3 U2Te Li2Te

Computed at

2022-07-16 23:16:27.107127

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: agm004780077).

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 agm004780077
data_agm004780077
_cell_length_a     4.48855
_cell_length_b     7.82313
_cell_length_c     15.77548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.67104
_cell_volume       530.66426
_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 0.11258 0.22517 0.75000 1.00000
  K2 K 0.88742 0.77483 0.25000 1.00000
  Li1 Li 0.83797 0.67594 0.75000 1.00000
  Li2 Li 0.16203 0.32406 0.25000 1.00000
  U1 U 0.36758 0.73516 0.56120 1.00000
  U2 U 0.63242 0.26484 0.06120 1.00000
  U3 U 0.63242 0.26484 0.43880 1.00000
  U4 U 0.36758 0.73516 0.93880 1.00000
  Te1 Te 0.26840 0.53680 0.11106 1.00000
  Te2 Te 0.73160 0.46320 0.61106 1.00000
  Te3 Te 0.73160 0.46320 0.88894 1.00000
  Te4 Te 0.26840 0.53680 0.38894 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.43563 0.87126 0.75000 1.00000
  Te8 Te 0.56437 0.12874 0.25000 1.00000
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