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K2Fe(PSe3)2

Alexandria ALEX

Alex-ID: agm005259571 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Fe(PSe3)2
Alex-ID
agm005259571
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
635.46
ų
Cell a
13.0166
Å
Cell b
6.4299
Å
Cell c
8.9277
Å
α angle
58.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Fe(PSe3)2
K
4.00 · 18.2%
Fe
2.00 · 9.1%
P
4.00 · 18.2%
Se
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.4894
eV/atom
Corrected total energy
-95.6274
eV
Raw total energy
-95.6274
eV

Electronic Structure

Indirect band gap
0.2973
eV
Direct band gap
0.2973
eV
DOS at Fermi level
2.1819
Total magnetisation
8.0007
μB

Additional Information

Prototype ID

AB2C2D6_77_spg14

Decomposition

FePSe K2PSe3 Se

Computed at

2023-05-09 08:04:10.880123

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: agm005259571).

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 agm005259571
data_agm005259571
_cell_length_a     13.01665
_cell_length_b     6.42993
_cell_length_c     8.92774
_cell_angle_alpha  58.25976
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       635.46492
_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 0.69715 0.85528 0.43543 1.00000
  K2 K 0.80285 0.85528 0.93543 1.00000
  K3 K 0.30285 0.14472 0.56457 1.00000
  K4 K 0.19715 0.14472 0.06457 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  P1 P 0.02530 0.84865 0.63559 1.00000
  P2 P 0.47470 0.84865 0.13559 1.00000
  P3 P 0.97470 0.15135 0.36441 1.00000
  P4 P 0.52530 0.15135 0.86441 1.00000
  Se1 Se 0.15955 0.67883 0.58965 1.00000
  Se2 Se 0.34045 0.67883 0.08965 1.00000
  Se3 Se 0.84045 0.32117 0.41035 1.00000
  Se4 Se 0.65955 0.32117 0.91035 1.00000
  Se5 Se 0.90058 0.57518 0.72947 1.00000
  Se6 Se 0.59942 0.57518 0.22947 1.00000
  Se7 Se 0.09942 0.42482 0.27053 1.00000
  Se8 Se 0.40058 0.42482 0.77053 1.00000
  Se9 Se 0.04794 0.05827 0.76637 1.00000
  Se10 Se 0.45206 0.05827 0.26637 1.00000
  Se11 Se 0.95206 0.94173 0.23363 1.00000
  Se12 Se 0.54794 0.94173 0.73363 1.00000
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