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K3U2ZnS6

Alexandria ALEX

Alex-ID: agm004640980 · Space group: C2/m (#12)

Basic Information

Formula
K3U2ZnS6
Alex-ID
agm004640980
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.23
ų
Cell a
6.8925
Å
Cell b
6.8925
Å
Cell c
7.7433
Å
α angle
98.50
°
β angle
98.50
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3U2ZnS6
K
3.00 · 25.0%
U
2.00 · 16.7%
Zn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-1.5515
eV/atom
Corrected total energy
-70.5436
eV
Raw total energy
-66.5629
eV

Electronic Structure

Indirect band gap
0.2000
eV
Direct band gap
0.2003
eV
DOS at Fermi level
9.7671
Total magnetisation
5.0019
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

U2S3 K2US3 Zn ZnS

Computed at

2022-06-30 02:22:35.969769

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: agm004640980).

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 agm004640980
data_agm004640980
_cell_length_a     6.89248
_cell_length_b     6.89248
_cell_length_c     7.74328
_cell_angle_alpha  98.49781
_cell_angle_beta   98.49781
_cell_angle_gamma  120.03205
_cell_volume       304.22769
_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 0.16535 0.83465 0.50000 1.00000
  K2 K 0.83465 0.16535 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.33311 0.66689 0.00000 1.00000
  U2 U 0.66689 0.33311 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93361 0.60713 0.80064 1.00000
  S2 S 0.74059 0.74059 0.19800 1.00000
  S3 S 0.06639 0.39287 0.19936 1.00000
  S4 S 0.60713 0.93361 0.80064 1.00000
  S5 S 0.25941 0.25941 0.80200 1.00000
  S6 S 0.39287 0.06639 0.19936 1.00000
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