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K2UZnS5

Alexandria ALEX

Alex-ID: agm005158927 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2UZnS5
Alex-ID
agm005158927
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
508.31
ų
Cell a
4.0000
Å
Cell b
9.4961
Å
Cell c
13.6890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UZnS5
K
4.00 · 22.2%
U
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-1.4579
eV/atom
Corrected total energy
-97.0585
eV
Raw total energy
-90.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
6.1300
Total magnetisation
1.2641
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K2US4 ZnS

Computed at

2023-01-19 13:53:35.142849

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: agm005158927).

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 agm005158927
data_agm005158927
_cell_length_a     4.00004
_cell_length_b     9.49614
_cell_length_c     13.68902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.15835
_cell_volume       508.31314
_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 0.87812 0.75623 0.82124 1.00000
  K2 K 0.10217 0.20435 0.67455 1.00000
  K3 K 0.12188 0.24377 0.32124 1.00000
  K4 K 0.89783 0.79565 0.17455 1.00000
  U1 U 0.79121 0.58243 0.52269 1.00000
  U2 U 0.20879 0.41757 0.02269 1.00000
  Zn1 Zn 0.57047 0.14095 0.93094 1.00000
  Zn2 Zn 0.42953 0.85905 0.43094 1.00000
  S1 S 0.33890 0.67781 0.00620 1.00000
  S2 S 0.70103 0.40205 0.89565 1.00000
  S3 S 0.50651 0.01301 0.79439 1.00000
  S4 S 0.28816 0.57632 0.64586 1.00000
  S5 S 0.92966 0.85932 0.53245 1.00000
  S6 S 0.66110 0.32219 0.50620 1.00000
  S7 S 0.29897 0.59795 0.39565 1.00000
  S8 S 0.49349 0.98699 0.29439 1.00000
  S9 S 0.71184 0.42368 0.14586 1.00000
  S10 S 0.07034 0.14068 0.03245 1.00000
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