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K4MnS4

Alexandria ALEX

Alex-ID: agm014723970 · Space group: I-42m (#121)

Basic Information

Formula
K4MnS4
Alex-ID
agm014723970
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
265.32
ų
Cell a
7.8406
Å
Cell b
7.8406
Å
Cell c
7.8406
Å
α angle
131.42
°
β angle
131.42
°
γ angle
71.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MnS4
K
4.00 · 44.4%
Mn
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.2555
eV/atom
Corrected total energy
-41.3879
eV
Raw total energy
-38.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
3.8248
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C4_216_spg121

Decomposition

K4MnS4

Computed at

2024-11-03 02:55:17.292222

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: agm014723970).

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 agm014723970
data_agm014723970
_cell_length_a     7.84059
_cell_length_b     7.84059
_cell_length_c     7.84059
_cell_angle_alpha  131.42440
_cell_angle_beta   131.42440
_cell_angle_gamma  71.13966
_cell_volume       265.32240
_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 0.93955 0.33972 0.00000 1.00000
  K2 K 0.33972 0.93955 0.00000 1.00000
  K3 K 0.66028 0.66028 0.59983 1.00000
  K4 K 0.06045 0.06045 0.40017 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  S1 S 0.58285 0.20276 0.00000 1.00000
  S2 S 0.20276 0.58285 0.00000 1.00000
  S3 S 0.79724 0.79724 0.38009 1.00000
  S4 S 0.41715 0.41715 0.61991 1.00000
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