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KUS3

Alexandria ALEX

Alex-ID: agm070525338 · Space group: R-3 (#148)

Basic Information

Formula
KUS3
Alex-ID
agm070525338
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
305.66
ų
Cell a
8.1702
Å
Cell b
8.1702
Å
Cell c
8.1702
Å
α angle
51.20
°
β angle
51.20
°
γ angle
51.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUS3
K
2.00 · 20.0%
U
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7442
eV/atom
Corrected total energy
-66.9876
eV
Raw total energy
-63.0068
eV

Electronic Structure

Indirect band gap
0.1556
eV
Direct band gap
0.1593
eV
DOS at Fermi level
7.9999
Total magnetisation
2.0007
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

KUS3

Computed at

2024-08-04 22:50:21.080168

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: agm070525338).

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 agm070525338
data_agm070525338
_cell_length_a     8.17021
_cell_length_b     8.17021
_cell_length_c     8.17021
_cell_angle_alpha  51.19804
_cell_angle_beta   51.19804
_cell_angle_gamma  51.19804
_cell_volume       305.66339
_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 0.13907 0.13907 0.13907 1.00000
  K2 K 0.86093 0.86093 0.86093 1.00000
  U1 U 0.33626 0.33626 0.33626 1.00000
  U2 U 0.66374 0.66374 0.66374 1.00000
  S1 S 0.68033 0.46549 0.06239 1.00000
  S2 S 0.46549 0.06239 0.68033 1.00000
  S3 S 0.93761 0.31967 0.53451 1.00000
  S4 S 0.53451 0.93761 0.31967 1.00000
  S5 S 0.31967 0.53451 0.93761 1.00000
  S6 S 0.06239 0.68033 0.46549 1.00000
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