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K2USbS5

Alexandria ALEX

Alex-ID: agm005159546 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2USbS5
Alex-ID
agm005159546
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
536.79
ų
Cell a
4.2023
Å
Cell b
9.0069
Å
Cell c
14.5845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2USbS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-1.3680
eV/atom
Corrected total energy
-101.1283
eV
Raw total energy
-94.4937
eV

Electronic Structure

Indirect band gap
0.0327
eV
Direct band gap
0.0339
eV
DOS at Fermi level
8.8132
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

KUS3 KSbS2

Computed at

2023-01-19 13:53:37.786807

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: agm005159546).

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 agm005159546
data_agm005159546
_cell_length_a     4.20229
_cell_length_b     9.00689
_cell_length_c     14.58454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49039
_cell_volume       536.78806
_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 0.85853 0.71706 0.80620 1.00000
  K2 K 0.09174 0.18347 0.65897 1.00000
  K3 K 0.14147 0.28294 0.30620 1.00000
  K4 K 0.90826 0.81653 0.15897 1.00000
  U1 U 0.78192 0.56384 0.53230 1.00000
  U2 U 0.21808 0.43616 0.03230 1.00000
  Sb1 Sb 0.53866 0.07733 0.93791 1.00000
  Sb2 Sb 0.46134 0.92267 0.43791 1.00000
  S1 S 0.35559 0.71119 0.98967 1.00000
  S2 S 0.68601 0.37203 0.91429 1.00000
  S3 S 0.50032 0.00064 0.78102 1.00000
  S4 S 0.27137 0.54274 0.64519 1.00000
  S5 S 0.92759 0.85517 0.55842 1.00000
  S6 S 0.64441 0.28881 0.48967 1.00000
  S7 S 0.31399 0.62797 0.41429 1.00000
  S8 S 0.49968 0.99936 0.28102 1.00000
  S9 S 0.72863 0.45726 0.14519 1.00000
  S10 S 0.07241 0.14483 0.05842 1.00000
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