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K2UBiS5

Alexandria ALEX

Alex-ID: agm005159919 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UBiS5
Alex-ID
agm005159919
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
543.73
ų
Cell a
4.2031
Å
Cell b
8.8785
Å
Cell c
14.9966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UBiS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Bi
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-1.3882
eV/atom
Corrected total energy
-101.0098
eV
Raw total energy
-94.3752
eV

Electronic Structure

Indirect band gap
0.0884
eV
Direct band gap
0.0884
eV
DOS at Fermi level
8.0600
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

KUS3 KBiS2

Computed at

2023-01-19 13:53:40.578762

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: agm005159919).

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 agm005159919
data_agm005159919
_cell_length_a     4.20312
_cell_length_b     8.87846
_cell_length_c     14.99660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.69205
_cell_volume       543.72887
_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 0.85659 0.71318 0.79885 1.00000
  K2 K 0.08660 0.17320 0.66545 1.00000
  K3 K 0.14341 0.28682 0.29885 1.00000
  K4 K 0.91340 0.82680 0.16545 1.00000
  U1 U 0.77622 0.55244 0.52925 1.00000
  U2 U 0.22378 0.44756 0.02925 1.00000
  Bi1 Bi 0.53356 0.06711 0.94153 1.00000
  Bi2 Bi 0.46644 0.93289 0.44153 1.00000
  S1 S 0.36596 0.73191 0.99302 1.00000
  S2 S 0.69546 0.39091 0.91696 1.00000
  S3 S 0.49538 0.99076 0.78046 1.00000
  S4 S 0.26703 0.53405 0.63909 1.00000
  S5 S 0.92484 0.84968 0.55936 1.00000
  S6 S 0.63404 0.26809 0.49302 1.00000
  S7 S 0.30454 0.60909 0.41696 1.00000
  S8 S 0.50462 0.00924 0.28046 1.00000
  S9 S 0.73297 0.46595 0.13909 1.00000
  S10 S 0.07516 0.15032 0.05936 1.00000
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