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K2(UTe2)3

Alexandria ALEX

Alex-ID: agm005604459 · Space group: C2/m (#12)

Basic Information

Formula
K2(UTe2)3
Alex-ID
agm005604459
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.53
ų
Cell a
7.6479
Å
Cell b
7.6482
Å
Cell c
8.8740
Å
α angle
81.73
°
β angle
73.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(UTe2)3
K
2.00 · 18.2%
U
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8106
eV/atom
Corrected total energy
-63.8361
eV
Raw total energy
-63.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.6712
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K2(UTe2)3

Computed at

2023-06-12 12:38:17.849597

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: agm005604459).

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 agm005604459
data_agm005604459
_cell_length_a     7.64787
_cell_length_b     7.64819
_cell_length_c     8.87399
_cell_angle_alpha  81.73122
_cell_angle_beta   73.28292
_cell_angle_gamma  60.00140
_cell_volume       430.52784
_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 0.16658 0.66683 0.50000 1.00000
  K2 K 0.83342 0.33317 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.33274 0.33452 1.00000 1.00000
  U3 U 0.66726 0.66548 0.00000 1.00000
  Te1 Te 0.40316 0.66887 0.79065 1.00000
  Te2 Te 0.73410 0.00000 0.79150 1.00000
  Te3 Te 0.07203 0.33113 0.79065 1.00000
  Te4 Te 0.26590 1.00000 0.20850 1.00000
  Te5 Te 0.59684 0.33113 0.20935 1.00000
  Te6 Te 0.92797 0.66887 0.20935 1.00000
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