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KNd2NpS5

Alexandria ALEX

Alex-ID: agm005178430 · Space group: Immm (#71)

Basic Information

Formula
KNd2NpS5
Alex-ID
agm005178430
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.50
ų
Cell a
5.0242
Å
Cell b
7.1912
Å
Cell c
8.2980
Å
α angle
115.68
°
β angle
107.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd2NpS5
K
1.00 · 11.1%
Nd
2.00 · 22.2%
Np
1.00 · 11.1%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-2.0162
eV/atom
Corrected total energy
-62.3709
eV
Raw total energy
-59.0536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
10.0861
Total magnetisation
3.9761
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

Nd2S3 KNdS2 Np2S3

Computed at

2023-01-19 13:53:46.430668

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: agm005178430).

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 agm005178430
data_agm005178430
_cell_length_a     5.02419
_cell_length_b     7.19123
_cell_length_c     8.29799
_cell_angle_alpha  115.67789
_cell_angle_beta   107.62196
_cell_angle_gamma  90.00000
_cell_volume       254.49975
_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 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.20596 0.20596 0.41192 1.00000
  Nd2 Nd 0.79404 0.79404 0.58808 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  S1 S 0.65197 0.91682 0.30394 1.00000
  S2 S 0.34803 0.08318 0.69606 1.00000
  S3 S 0.34803 0.61289 0.69606 1.00000
  S4 S 0.65197 0.38711 0.30394 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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