Navigation

HEAS Data Platform · Materials Science Database

K2NpSnS5

Alexandria ALEX

Alex-ID: agm005155429 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2NpSnS5
Alex-ID
agm005155429
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
506.63
ų
Cell a
4.0749
Å
Cell b
8.7035
Å
Cell c
14.6933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NpSnS5
K
4.00 · 22.2%
Np
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-1.3535
eV/atom
Corrected total energy
-103.9336
eV
Raw total energy
-97.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
19.3823
Total magnetisation
5.9987
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

K(NpS2)3 K2SnS3 NpS3 K2Sn2S5

Computed at

2023-01-19 13:52:52.431536

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: agm005155429).

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 agm005155429
data_agm005155429
_cell_length_a     4.07490
_cell_length_b     8.70352
_cell_length_c     14.69331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.53828
_cell_volume       506.63269
_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 0.84759 0.69517 0.80568 1.00000
  K2 K 0.10026 0.20052 0.68211 1.00000
  K3 K 0.15241 0.30483 0.30568 1.00000
  K4 K 0.89974 0.79948 0.18211 1.00000
  Np1 Np 0.78254 0.56508 0.52488 1.00000
  Np2 Np 0.21746 0.43492 0.02488 1.00000
  Sn1 Sn 0.51704 0.03409 0.94192 1.00000
  Sn2 Sn 0.48296 0.96591 0.44192 1.00000
  S1 S 0.36812 0.73624 0.99317 1.00000
  S2 S 0.68097 0.36193 0.91054 1.00000
  S3 S 0.49007 0.98015 0.78503 1.00000
  S4 S 0.28236 0.56471 0.64171 1.00000
  S5 S 0.95068 0.90136 0.53893 1.00000
  S6 S 0.63188 0.26376 0.49317 1.00000
  S7 S 0.31903 0.63807 0.41054 1.00000
  S8 S 0.50993 0.01985 0.28503 1.00000
  S9 S 0.71764 0.43529 0.14171 1.00000
  S10 S 0.04932 0.09864 0.03893 1.00000
Get direct link