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HEAS Data Platform · Materials Science Database

K5US5

Alexandria ALEX

Alex-ID: agm003673479 · Space group: C2/m (#12)

Basic Information

Formula
K5US5
Alex-ID
agm003673479
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.00
ų
Cell a
5.8973
Å
Cell b
7.8471
Å
Cell c
8.6192
Å
α angle
107.34
°
β angle
90.00
°
γ angle
112.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5US5
K
5.00 · 45.5%
U
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.5564
eV/atom
Corrected total energy
-54.5565
eV
Raw total energy
-51.2392
eV

Electronic Structure

Indirect band gap
0.3988
eV
Direct band gap
0.4115
eV
DOS at Fermi level
1.2910
Total magnetisation
1.0003
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

K3US4 K2S

Computed at

2022-04-09 17:57:38.665845

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: agm003673479).

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 agm003673479
data_agm003673479
_cell_length_a     5.89731
_cell_length_b     7.84707
_cell_length_c     8.61917
_cell_angle_alpha  107.34001
_cell_angle_beta   90.00000
_cell_angle_gamma  112.07163
_cell_volume       349.99700
_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 0.69461 0.38921 0.31332 1.00000
  K2 K 0.67745 0.35490 0.85350 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.32255 0.64510 0.14650 1.00000
  K5 K 0.30539 0.61079 0.68668 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87018 0.74035 0.14812 1.00000
  S2 S 0.86200 0.72399 0.71359 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13800 0.27601 0.28641 1.00000
  S5 S 0.12982 0.25965 0.85188 1.00000
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