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K2NpSbS5

Alexandria ALEX

Alex-ID: agm005159550 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NpSbS5
Alex-ID
agm005159550
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
532.72
ų
Cell a
4.1802
Å
Cell b
8.9786
Å
Cell c
14.5948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NpSbS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-1.2935
eV/atom
Corrected total energy
-103.0923
eV
Raw total energy
-96.4577
eV

Electronic Structure

Indirect band gap
0.0423
eV
Direct band gap
0.0423
eV
DOS at Fermi level
10.8776
Total magnetisation
3.9904
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

K2NpS3 NpS3 KSbS2

Computed at

2023-01-19 13:53:02.783370

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: agm005159550).

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 agm005159550
data_agm005159550
_cell_length_a     4.18016
_cell_length_b     8.97857
_cell_length_c     14.59476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.46111
_cell_volume       532.71991
_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 0.85604 0.71208 0.80552 1.00000
  K2 K 0.09373 0.18746 0.66171 1.00000
  K3 K 0.14396 0.28792 0.30552 1.00000
  K4 K 0.90627 0.81254 0.16171 1.00000
  Np1 Np 0.78348 0.56696 0.53201 1.00000
  Np2 Np 0.21652 0.43304 0.03201 1.00000
  Sb1 Sb 0.53866 0.07732 0.93721 1.00000
  Sb2 Sb 0.46134 0.92268 0.43721 1.00000
  S1 S 0.35417 0.70834 0.99076 1.00000
  S2 S 0.68461 0.36923 0.91311 1.00000
  S3 S 0.49838 0.99675 0.78101 1.00000
  S4 S 0.27338 0.54677 0.64469 1.00000
  S5 S 0.92937 0.85874 0.55795 1.00000
  S6 S 0.64583 0.29166 0.49076 1.00000
  S7 S 0.31539 0.63077 0.41311 1.00000
  S8 S 0.50162 0.00325 0.28101 1.00000
  S9 S 0.72662 0.45323 0.14469 1.00000
  S10 S 0.07063 0.14126 0.05795 1.00000
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