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K2Sc2UTe6

Alexandria ALEX

Alex-ID: agm004587705 · Space group: C2/m (#12)

Basic Information

Formula
K2Sc2UTe6
Alex-ID
agm004587705
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.06
ų
Cell a
7.4357
Å
Cell b
7.4357
Å
Cell c
8.7828
Å
α angle
97.94
°
β angle
97.94
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sc2UTe6
K
2.00 · 18.2%
Sc
2.00 · 18.2%
U
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.0862
eV/atom
Corrected total energy
-56.9542
eV
Raw total energy
-56.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
7.2067
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

KScTe2 UTe2

Computed at

2022-06-23 22:15:20.568438

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: agm004587705).

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 agm004587705
data_agm004587705
_cell_length_a     7.43568
_cell_length_b     7.43568
_cell_length_c     8.78277
_cell_angle_alpha  97.93511
_cell_angle_beta   97.93511
_cell_angle_gamma  120.24487
_cell_volume       403.06493
_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 0.83644 0.16356 0.00000 1.00000
  K2 K 0.16356 0.83644 0.00000 1.00000
  Sc1 Sc 0.33210 0.66790 0.50000 1.00000
  Sc2 Sc 0.66790 0.33210 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.71992 0.71992 0.69912 1.00000
  Te2 Te 0.06738 0.40876 0.70027 1.00000
  Te3 Te 0.28008 0.28008 0.30088 1.00000
  Te4 Te 0.40876 0.06738 0.70027 1.00000
  Te5 Te 0.93262 0.59124 0.29973 1.00000
  Te6 Te 0.59124 0.93262 0.29973 1.00000
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