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KU(MnS2)4

Alexandria ALEX

Alex-ID: agm004920101 · Space group: R3m (#160)

Basic Information

Formula
KU(MnS2)4
Alex-ID
agm004920101
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
316.38
ų
Cell a
7.5647
Å
Cell b
7.5647
Å
Cell c
7.7351
Å
α angle
60.73
°
β angle
60.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU(MnS2)4
K
1.00 · 7.1%
U
1.00 · 7.1%
Mn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-1.0843
eV/atom
Corrected total energy
-97.2690
eV
Raw total energy
-91.9613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3130
Total magnetisation
19.0030
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

U12Mn4S31 K(MnS2)4 KUMnS3 MnS

Computed at

2022-07-02 16:32:14.968113

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: agm004920101).

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 agm004920101
data_agm004920101
_cell_length_a     7.56467
_cell_length_b     7.56467
_cell_length_c     7.73510
_cell_angle_alpha  60.72619
_cell_angle_beta   60.72619
_cell_angle_gamma  60.00000
_cell_volume       316.38193
_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 0.36378 0.36378 0.90867 1.00000
  U1 U 0.00054 0.00054 0.99837 1.00000
  Mn1 Mn 0.63266 0.63266 0.10202 1.00000
  Mn2 Mn 0.00108 0.49327 0.50458 1.00000
  Mn3 Mn 0.49327 0.00108 0.50458 1.00000
  Mn4 Mn 0.00108 0.00108 0.50458 1.00000
  S1 S 0.23738 0.80687 0.71838 1.00000
  S2 S 0.80687 0.23738 0.71838 1.00000
  S3 S 0.23738 0.23738 0.71838 1.00000
  S4 S 0.22182 0.22182 0.33454 1.00000
  S5 S 0.75225 0.23562 0.25987 1.00000
  S6 S 0.23562 0.75225 0.25987 1.00000
  S7 S 0.75225 0.75225 0.25987 1.00000
  S8 S 0.76404 0.76404 0.70789 1.00000
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