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K2Fe(PS3)2

Alexandria ALEX

Alex-ID: agm005228491 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Fe(PS3)2
Alex-ID
agm005228491
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
567.47
ų
Cell a
12.4908
Å
Cell b
6.0460
Å
Cell c
8.7011
Å
α angle
59.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Fe(PS3)2
K
4.00 · 18.2%
Fe
2.00 · 9.1%
P
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.9929
eV/atom
Corrected total energy
-114.3466
eV
Raw total energy
-106.3850
eV

Electronic Structure

Indirect band gap
0.2841
eV
Direct band gap
0.2885
eV
DOS at Fermi level
2.3353
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

AB2C2D6_77_spg14

Decomposition

KPS3 K2PS3 FeS2 FePS

Computed at

2023-05-09 06:56:19.552593

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: agm005228491).

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 agm005228491
data_agm005228491
_cell_length_a     12.49076
_cell_length_b     6.04601
_cell_length_c     8.70111
_cell_angle_alpha  59.72307
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.47146
_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 0.81034 0.66110 0.04243 1.00000
  K2 K 0.31034 0.33890 0.45757 1.00000
  K3 K 0.18966 0.33890 0.95757 1.00000
  K4 K 0.68966 0.66110 0.54243 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  P1 P 0.97356 0.34681 0.63456 1.00000
  P2 P 0.02644 0.65319 0.36544 1.00000
  P3 P 0.52644 0.34681 0.13456 1.00000
  P4 P 0.47356 0.65319 0.86544 1.00000
  S1 S 0.09382 0.08452 0.72635 1.00000
  S2 S 0.59382 0.91548 0.77365 1.00000
  S3 S 0.65622 0.18194 0.09182 1.00000
  S4 S 0.84378 0.18194 0.59182 1.00000
  S5 S 0.15622 0.81806 0.40818 1.00000
  S6 S 0.34378 0.81806 0.90818 1.00000
  S7 S 0.44971 0.44310 0.74412 1.00000
  S8 S 0.94971 0.55690 0.75588 1.00000
  S9 S 0.55029 0.55690 0.25588 1.00000
  S10 S 0.05029 0.44310 0.24412 1.00000
  S11 S 0.40618 0.08452 0.22635 1.00000
  S12 S 0.90618 0.91548 0.27365 1.00000
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