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HEAS Data Platform · Materials Science Database

K3Mn5S12

Alexandria ALEX

Alex-ID: agm001820171 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K3Mn5S12
Alex-ID
agm001820171
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,798.61
ų
Cell a
13.2695
Å
Cell b
13.2695
Å
Cell c
13.2695
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Mn5S12
K
12.00 · 15.0%
Mn
20.00 · 25.0%
S
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-0.8897
eV/atom
Corrected total energy
-465.9081
eV
Raw total energy
-434.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.7520
Total magnetisation
56.3458
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

K(MnS2)4 K2S3 K3MnS4

Computed at

2021-07-25 11:24:03.236728

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: agm001820171).

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 agm001820171
data_agm001820171
_cell_length_a     13.26946
_cell_length_b     13.26946
_cell_length_c     13.26946
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1798.61262
_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 0.75000 0.37500 0.12500 1.00000
  K2 K 0.87500 0.75000 0.12500 1.00000
  K3 K 0.37500 0.75000 0.62500 1.00000
  K4 K 0.25000 0.12500 0.37500 1.00000
  K5 K 0.87500 0.12500 0.25000 1.00000
  K6 K 0.37500 0.62500 0.25000 1.00000
  K7 K 0.62500 0.37500 0.75000 1.00000
  K8 K 0.12500 0.87500 0.75000 1.00000
  K9 K 0.75000 0.87500 0.62500 1.00000
  K10 K 0.62500 0.25000 0.37500 1.00000
  K11 K 0.12500 0.25000 0.87500 1.00000
  K12 K 0.25000 0.62500 0.87500 1.00000
  Mn1 Mn 0.12500 0.37500 0.25000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.37500 0.25000 0.12500 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.50000 0.50000 0.00000 1.00000
  Mn7 Mn 0.12500 0.75000 0.37500 1.00000
  Mn8 Mn 0.75000 0.12500 0.87500 1.00000
  Mn9 Mn 0.75000 0.62500 0.37500 1.00000
  Mn10 Mn 0.37500 0.12500 0.75000 1.00000
  Mn11 Mn 0.62500 0.87500 0.25000 1.00000
  Mn12 Mn 0.50000 0.50000 0.50000 1.00000
  Mn13 Mn 0.50000 0.00000 0.00000 1.00000
  Mn14 Mn 0.00000 0.00000 0.50000 1.00000
  Mn15 Mn 0.25000 0.37500 0.62500 1.00000
  Mn16 Mn 0.25000 0.87500 0.12500 1.00000
  Mn17 Mn 0.00000 0.50000 0.50000 1.00000
  Mn18 Mn 0.87500 0.25000 0.62500 1.00000
  Mn19 Mn 0.62500 0.75000 0.87500 1.00000
  Mn20 Mn 0.87500 0.62500 0.75000 1.00000
  S1 S 0.69265 0.09992 0.00146 1.00000
  S2 S 0.30882 0.50146 0.40155 1.00000
  S3 S 0.99854 0.40008 0.30735 1.00000
  S4 S 0.50146 0.19265 0.09992 1.00000
  S5 S 0.59273 0.69265 0.69118 1.00000
  S6 S 0.99854 0.59845 0.19118 1.00000
  S7 S 0.30882 0.80735 0.40727 1.00000
  S8 S 0.09845 0.90727 0.09992 1.00000
  S9 S 0.59845 0.99854 0.69118 1.00000
  S10 S 0.69265 0.59273 0.19118 1.00000
  S11 S 0.80735 0.49854 0.40008 1.00000
  S12 S 0.80882 0.90155 0.00146 1.00000
  S13 S 0.09992 0.69265 0.50146 1.00000
  S14 S 0.40008 0.40155 0.09273 1.00000
  S15 S 0.09273 0.90155 0.40008 1.00000
  S16 S 0.40727 0.09992 0.59845 1.00000
  S17 S 0.09273 0.19118 0.19265 1.00000
  S18 S 0.49854 0.69118 0.09845 1.00000
  S19 S 0.80882 0.90727 0.30735 1.00000
  S20 S 0.09992 0.40727 0.09845 1.00000
  S21 S 0.40008 0.99854 0.80735 1.00000
  S22 S 0.59845 0.59992 0.40727 1.00000
  S23 S 0.90155 0.80882 0.50146 1.00000
  S24 S 0.80735 0.30882 0.90727 1.00000
  S25 S 0.40155 0.40008 0.59273 1.00000
  S26 S 0.09845 0.19118 0.49854 1.00000
  S27 S 0.19265 0.69118 0.09273 1.00000
  S28 S 0.19118 0.09273 0.69265 1.00000
  S29 S 0.59992 0.00146 0.19265 1.00000
  S30 S 0.90008 0.59273 0.90155 1.00000
  S31 S 0.50146 0.30882 0.90155 1.00000
  S32 S 0.59273 0.90008 0.40155 1.00000
  S33 S 0.90727 0.80882 0.80735 1.00000
  S34 S 0.90727 0.09845 0.59992 1.00000
  S35 S 0.90008 0.30735 0.49854 1.00000
  S36 S 0.19118 0.09845 0.99854 1.00000
  S37 S 0.59992 0.59845 0.90727 1.00000
  S38 S 0.40155 0.00146 0.30882 1.00000
  S39 S 0.30735 0.40727 0.80882 1.00000
  S40 S 0.19265 0.50146 0.59992 1.00000
  S41 S 0.90155 0.09273 0.90008 1.00000
  S42 S 0.69118 0.19265 0.59273 1.00000
  S43 S 0.49854 0.80735 0.90008 1.00000
  S44 S 0.00146 0.40155 0.80882 1.00000
  S45 S 0.40727 0.30735 0.30882 1.00000
  S46 S 0.00146 0.59992 0.69265 1.00000
  S47 S 0.69118 0.49854 0.59845 1.00000
  S48 S 0.30735 0.90008 0.99854 1.00000
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