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KNpFeS3

Alexandria ALEX

Alex-ID: agm005035552 · Space group: P2_1/m (#11)

Basic Information

Formula
KNpFeS3
Alex-ID
agm005035552
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
293.86
ų
Cell a
3.8895
Å
Cell b
8.7928
Å
Cell c
9.0504
Å
α angle
108.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNpFeS3
K
2.00 · 16.7%
Np
2.00 · 16.7%
Fe
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-1.3956
eV/atom
Corrected total energy
-86.5234
eV
Raw total energy
-82.5427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.0631
Total magnetisation
9.4006
μB

Additional Information

Prototype ID

ABCD3_529_spg11

Decomposition

K3(FeS)8 K2(NpS2)3 FeS

Computed at

2022-07-07 08:29:48.541218

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: agm005035552).

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 agm005035552
data_agm005035552
_cell_length_a     3.88946
_cell_length_b     8.79284
_cell_length_c     9.05038
_cell_angle_alpha  108.30077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.86245
_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 0.25000 0.19404 0.23029 1.00000
  K2 K 0.75000 0.80596 0.76971 1.00000
  Np1 Np 0.25000 0.67490 0.16090 1.00000
  Np2 Np 0.75000 0.32510 0.83910 1.00000
  Fe1 Fe 0.25000 0.08133 0.58425 1.00000
  Fe2 Fe 0.75000 0.91867 0.41575 1.00000
  S1 S 0.75000 0.87872 0.15133 1.00000
  S2 S 0.25000 0.12128 0.84867 1.00000
  S3 S 0.25000 0.82316 0.47087 1.00000
  S4 S 0.75000 0.17684 0.52913 1.00000
  S5 S 0.75000 0.45463 0.15578 1.00000
  S6 S 0.25000 0.54537 0.84422 1.00000
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