K3(MnS2)10

Alexandria ALEX

Alex-ID: agm007993084 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

K3(MnS2)10

Alex-ID

agm007993084

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

684.56

Å³

Cell a

8.9005

Cell b

8.9005

Cell c

14.0662

α angle

87.44

β angle

92.56

γ angle

38.32

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3(MnS2)10

3.00 · 9.1%

10.00 · 30.3%

20.00 · 60.6%

Energy & Stability

Energy above hull

0.0345

eV/atom

Formation energy

-1.0845

eV/atom

Corrected total energy

-213.3399

Raw total energy

-200.0707

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0017

DOS at Fermi level

13.0669

Total magnetisation

26.9527

μB

Additional Information

Prototype ID

A3B10C20_1_spg8

Decomposition

K(MnS2)4 KMnS2

Computed at

2025-01-16 07:12:36

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: agm007993084).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007993084
data_agm007993084
_cell_length_a     8.90046
_cell_length_b     8.90046
_cell_length_c     14.06622
_cell_angle_alpha  87.44082
_cell_angle_beta   92.55918
_cell_angle_gamma  38.32383
_cell_volume       684.56012
_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 0.30547 0.69453 0.00073 1.00000
  K2 K 0.72306 0.91330 0.99886 1.00000
  K3 K 0.08670 0.27694 0.99886 1.00000
  Mn1 Mn 0.78024 0.41976 0.72493 1.00000
  Mn2 Mn 0.18332 0.81668 0.72398 1.00000
  Mn3 Mn 0.02438 0.97562 0.27631 1.00000
  Mn4 Mn 0.58024 0.21976 0.72493 1.00000
  Mn5 Mn 0.42345 0.37711 0.27491 1.00000
  Mn6 Mn 0.97719 0.62246 0.72460 1.00000
  Mn7 Mn 0.81934 0.78049 0.27392 1.00000
  Mn8 Mn 0.37754 0.02281 0.72460 1.00000
  Mn9 Mn 0.21951 0.18066 0.27392 1.00000
  Mn10 Mn 0.62289 0.57655 0.27491 1.00000
  S1 S 0.14563 0.05298 0.81946 1.00000
  S2 S 0.98655 0.21458 0.36764 1.00000
  S3 S 0.54910 0.45090 0.81952 1.00000
  S4 S 0.38873 0.61127 0.36820 1.00000
  S5 S 0.94702 0.85437 0.81946 1.00000
  S6 S 0.78542 0.01345 0.36764 1.00000
  S7 S 0.33853 0.26107 0.82034 1.00000
  S8 S 0.81710 0.18290 0.63245 1.00000
  S9 S 0.18253 0.41681 0.36634 1.00000
  S10 S 0.66498 0.33502 0.18105 1.00000
  S11 S 0.73893 0.66147 0.82034 1.00000
  S12 S 0.21692 0.58249 0.63206 1.00000
  S13 S 0.58319 0.81747 0.36634 1.00000
  S14 S 0.06048 0.74130 0.18017 1.00000
  S15 S 0.61496 0.98489 0.63210 1.00000
  S16 S 0.45222 0.14811 0.17808 1.00000
  S17 S 0.01511 0.38504 0.63210 1.00000
  S18 S 0.85189 0.54778 0.17808 1.00000
  S19 S 0.41751 0.78308 0.63206 1.00000
  S20 S 0.25870 0.93952 0.18017 1.00000

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