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KNp2US8

Alexandria ALEX

Alex-ID: agm004913331 · Space group: P2/m (#10)

Basic Information

Formula
KNp2US8
Alex-ID
agm004913331
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
326.52
ų
Cell a
6.4238
Å
Cell b
6.1583
Å
Cell c
8.2546
Å
α angle
89.99
°
β angle
90.00
°
γ angle
89.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp2US8
K
1.00 · 8.3%
Np
2.00 · 16.7%
U
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-1.4823
eV/atom
Corrected total energy
-89.0790
eV
Raw total energy
-83.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
21.1411
Total magnetisation
5.0099
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NpS2 KUS3 NpS3

Computed at

2023-01-06 11:33:43.958802

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: agm004913331).

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 agm004913331
data_agm004913331
_cell_length_a     6.42381
_cell_length_b     6.15829
_cell_length_c     8.25465
_cell_angle_alpha  89.99234
_cell_angle_beta   89.99573
_cell_angle_gamma  89.17147
_cell_volume       326.51730
_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 0.00000 0.50000 1.00000
  Np1 Np 0.50001 0.49999 0.75122 1.00000
  Np2 Np 0.49999 0.50001 0.24878 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.16720 0.75532 0.20899 1.00000
  S2 S 0.67252 0.72539 0.99997 1.00000
  S3 S 0.83272 0.24461 0.20897 1.00000
  S4 S 0.83280 0.24468 0.79101 1.00000
  S5 S 0.32748 0.27461 0.00003 1.00000
  S6 S 0.16728 0.75539 0.79103 1.00000
  S7 S 0.60939 0.72363 0.49997 1.00000
  S8 S 0.39061 0.27637 0.50003 1.00000
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