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K3U2TlTe6

Alexandria ALEX

Alex-ID: agm040399997 · Space group: C2/m (#12)

Basic Information

Formula
K3U2TlTe6
Alex-ID
agm040399997
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.01
ų
Cell a
8.0968
Å
Cell b
8.0968
Å
Cell c
8.5280
Å
α angle
80.81
°
β angle
99.19
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3U2TlTe6
K
3.00 · 25.0%
U
2.00 · 16.7%
Tl
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8358
eV/atom
Corrected total energy
-57.1288
eV
Raw total energy
-57.1288
eV

Electronic Structure

Indirect band gap
0.0239
eV
Direct band gap
0.0368
eV
DOS at Fermi level
8.8991
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D6_570_spg8

Decomposition

K3U2TlTe6

Computed at

2025-02-07 07:18:31

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: agm040399997).

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 agm040399997
data_agm040399997
_cell_length_a     8.09680
_cell_length_b     8.09680
_cell_length_c     8.52797
_cell_angle_alpha  80.80731
_cell_angle_beta   99.19269
_cell_angle_gamma  60.03875
_cell_volume       459.00665
_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 0.15538 0.15538 0.50000 1.00000
  K2 K 0.84462 0.84462 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.33210 0.33210 0.00000 1.00000
  U2 U 0.66790 0.66790 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.43622 0.92847 0.21098 1.00000
  Te2 Te 0.29395 0.70605 0.79243 1.00000
  Te3 Te 0.56378 0.07153 0.78902 1.00000
  Te4 Te 0.07153 0.56378 0.21098 1.00000
  Te5 Te 0.70605 0.29395 0.20757 1.00000
  Te6 Te 0.92847 0.43622 0.78902 1.00000
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