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K5Mn2S5

Alexandria ALEX

Alex-ID: agm005662233 · Space group: C2/m (#12)

Basic Information

Formula
K5Mn2S5
Alex-ID
agm005662233
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.06
ų
Cell a
4.1023
Å
Cell b
7.4839
Å
Cell c
12.0486
Å
α angle
63.57
°
β angle
80.20
°
γ angle
74.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Mn2S5
K
5.00 · 41.7%
Mn
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-1.1959
eV/atom
Corrected total energy
-58.8387
eV
Raw total energy
-55.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.1438
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

K3MnS3 K2MnS2

Computed at

2023-06-19 07:47:59.705327

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: agm005662233).

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 agm005662233
data_agm005662233
_cell_length_a     4.10227
_cell_length_b     7.48393
_cell_length_c     12.04859
_cell_angle_alpha  63.57162
_cell_angle_beta   80.19829
_cell_angle_gamma  74.09327
_cell_volume       318.06262
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.34641 0.21345 0.09372 1.00000
  K3 K 0.22234 0.18065 0.37467 1.00000
  K4 K 0.77766 0.81935 0.62533 1.00000
  K5 K 0.65359 0.78655 0.90628 1.00000
  Mn1 Mn 0.96665 0.26722 0.79948 1.00000
  Mn2 Mn 0.03335 0.73278 0.20052 1.00000
  S1 S 0.89230 0.87033 0.34508 1.00000
  S2 S 0.37559 0.45909 0.78972 1.00000
  S3 S 0.62441 0.54091 0.21028 1.00000
  S4 S 0.10770 0.12967 0.65492 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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