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K4US5

Alexandria ALEX

Alex-ID: agm003660122 · Space group: I4 (#79)

Basic Information

Formula
K4US5
Alex-ID
agm003660122
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
305.69
ų
Cell a
6.1424
Å
Cell b
7.6942
Å
Cell c
7.6942
Å
α angle
80.83
°
β angle
66.47
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4US5
K
4.00 · 40.0%
U
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.5999
eV/atom
Corrected total energy
-52.3335
eV
Raw total energy
-49.0162
eV

Electronic Structure

Indirect band gap
0.9817
eV
Direct band gap
0.9848
eV
DOS at Fermi level
-0.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

K3US4 KS

Computed at

2022-04-08 04:34:37.065570

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: agm003660122).

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 agm003660122
data_agm003660122
_cell_length_a     6.14236
_cell_length_b     7.69418
_cell_length_c     7.69418
_cell_angle_alpha  80.83223
_cell_angle_beta   66.47454
_cell_angle_gamma  66.47454
_cell_volume       305.69422
_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 0.39935 0.40212 0.80720 1.00000
  K2 K 0.80147 0.80720 0.59788 1.00000
  K3 K 0.20655 0.19280 0.40212 1.00000
  K4 K 0.60867 0.59788 0.19280 1.00000
  U1 U 0.03132 1.00000 1.00000 1.00000
  S1 S 0.92960 0.31522 0.83260 1.00000
  S2 S 0.24482 0.83260 0.68478 1.00000
  S3 S 0.76220 0.16740 0.31522 1.00000
  S4 S 0.07742 0.68478 0.16740 1.00000
  S5 S 0.44891 1.00000 1.00000 1.00000
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