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Cs2K(NpS3)2

Alexandria ALEX

Alex-ID: agm031246795 · Space group: C2/m (#12)

Basic Information

Formula
Cs2K(NpS3)2
Alex-ID
agm031246795
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.70
ų
Cell a
7.2185
Å
Cell b
7.2185
Å
Cell c
8.4189
Å
α angle
83.17
°
β angle
83.17
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K(NpS3)2
Cs
2.00 · 18.2%
K
1.00 · 9.1%
Np
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6622
eV/atom
Corrected total energy
-71.7458
eV
Raw total energy
-67.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.9893
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2K(NpS3)2

Computed at

2024-11-13 19:12:55.126065

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: agm031246795).

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 agm031246795
data_agm031246795
_cell_length_a     7.21851
_cell_length_b     7.21851
_cell_length_c     8.41887
_cell_angle_alpha  83.16832
_cell_angle_beta   83.16832
_cell_angle_gamma  121.04453
_cell_volume       364.70112
_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
  Cs1 Cs 0.15478 0.84522 0.00000 1.00000
  Cs2 Cs 0.84522 0.15478 0.00000 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.66476 0.33524 0.50000 1.00000
  Np2 Np 0.33524 0.66476 0.50000 1.00000
  S1 S 0.66373 0.66373 0.31724 1.00000
  S2 S 0.43567 0.04649 0.32069 1.00000
  S3 S 0.33627 0.33627 0.68276 1.00000
  S4 S 0.04649 0.43567 0.32069 1.00000
  S5 S 0.56433 0.95351 0.67931 1.00000
  S6 S 0.95351 0.56433 0.67931 1.00000
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