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K2Mn(PS3)2

Alexandria ALEX

Alex-ID: agm005250806 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Mn(PS3)2
Alex-ID
agm005250806
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
582.39
ų
Cell a
12.4828
Å
Cell b
6.1816
Å
Cell c
8.7928
Å
α angle
59.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn(PS3)2
K
4.00 · 18.2%
Mn
2.00 · 9.1%
P
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.0725
eV/atom
Corrected total energy
-117.5110
eV
Raw total energy
-109.5494
eV

Electronic Structure

Indirect band gap
1.0742
eV
Direct band gap
1.0742
eV
DOS at Fermi level
-0.0061
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D6_77_spg14

Decomposition

K2PS3 MnP4 K3Mn2(PS4)3 K(MnS2)4

Computed at

2023-05-09 08:01:15.602764

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: agm005250806).

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 agm005250806
data_agm005250806
_cell_length_a     12.48276
_cell_length_b     6.18164
_cell_length_c     8.79285
_cell_angle_alpha  59.13322
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       582.39164
_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 0.68923 0.66608 0.53665 1.00000
  K2 K 0.18923 0.33392 0.96335 1.00000
  K3 K 0.31077 0.33392 0.46335 1.00000
  K4 K 0.81077 0.66608 0.03665 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  P1 P 0.47450 0.64964 0.86318 1.00000
  P2 P 0.97450 0.35036 0.63682 1.00000
  P3 P 0.52550 0.35036 0.13682 1.00000
  P4 P 0.02550 0.64964 0.36318 1.00000
  S1 S 0.45141 0.44855 0.74169 1.00000
  S2 S 0.95141 0.55145 0.75831 1.00000
  S3 S 0.54859 0.55145 0.25831 1.00000
  S4 S 0.04859 0.44855 0.24169 1.00000
  S5 S 0.40435 0.09385 0.23044 1.00000
  S6 S 0.90435 0.90615 0.26956 1.00000
  S7 S 0.59565 0.90615 0.76956 1.00000
  S8 S 0.09565 0.09385 0.73044 1.00000
  S9 S 0.65730 0.18692 0.10170 1.00000
  S10 S 0.15730 0.81308 0.39830 1.00000
  S11 S 0.34270 0.81308 0.89830 1.00000
  S12 S 0.84270 0.18692 0.60170 1.00000
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