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KNp2CuS4

Alexandria ALEX

Alex-ID: agm004778624 · Space group: Cmcm (#63)

Basic Information

Formula
KNp2CuS4
Alex-ID
agm004778624
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
368.95
ų
Cell a
3.9743
Å
Cell b
7.0694
Å
Cell c
13.6837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp2CuS4
K
2.00 · 12.5%
Np
4.00 · 25.0%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.5520
eV/atom
Corrected total energy
-120.1387
eV
Raw total energy
-114.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
37.2314
Total magnetisation
16.0033
μB

Additional Information

Prototype ID

ABC2D4_407_spg63

Decomposition

KNpS2 KNpCuS3 Np2S3 Cu

Computed at

2023-01-30 20:57:15.265659

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: agm004778624).

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 agm004778624
data_agm004778624
_cell_length_a     3.97430
_cell_length_b     7.06937
_cell_length_c     13.68366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.32546
_cell_volume       368.95268
_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 0.10691 0.21382 0.75000 1.00000
  K2 K 0.89309 0.78618 0.25000 1.00000
  Np1 Np 0.36751 0.73503 0.55953 1.00000
  Np2 Np 0.63249 0.26497 0.05953 1.00000
  Np3 Np 0.63249 0.26497 0.44047 1.00000
  Np4 Np 0.36751 0.73503 0.94047 1.00000
  Cu1 Cu 0.83474 0.66948 0.75000 1.00000
  Cu2 Cu 0.16526 0.33052 0.25000 1.00000
  S1 S 0.26218 0.52435 0.11054 1.00000
  S2 S 0.73782 0.47565 0.61054 1.00000
  S3 S 0.73782 0.47565 0.88946 1.00000
  S4 S 0.26218 0.52435 0.38946 1.00000
  S5 S 0.00000 0.00000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.42737 0.85474 0.75000 1.00000
  S8 S 0.57263 0.14526 0.25000 1.00000
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