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Cs2KNp2S7

Alexandria ALEX

Alex-ID: agm004592956 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2KNp2S7
Alex-ID
agm004592956
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
375.96
ų
Cell a
5.1945
Å
Cell b
5.1945
Å
Cell c
14.4107
Å
α angle
79.60
°
β angle
79.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KNp2S7
Cs
2.00 · 16.7%
K
1.00 · 8.3%
Np
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.5713
eV/atom
Corrected total energy
-76.4438
eV
Raw total energy
-71.7996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3645
Total magnetisation
2.9953
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Cs2K(NpS3)2 NpS3 K2NpS3 Cs2S5

Computed at

2022-06-26 14:00:29.774874

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: agm004592956).

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 agm004592956
data_agm004592956
_cell_length_a     5.19452
_cell_length_b     5.19452
_cell_length_c     14.41071
_cell_angle_alpha  79.60136
_cell_angle_beta   79.60136
_cell_angle_gamma  90.00084
_cell_volume       375.96321
_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 0.81388 0.81388 0.37154 1.00000
  Cs2 Cs 0.18612 0.18612 0.62846 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.59293 0.59293 0.81455 1.00000
  Np2 Np 0.40707 0.40707 0.18545 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.31862 0.31862 0.36217 1.00000
  S3 S 0.68138 0.68138 0.63783 1.00000
  S4 S 0.90923 0.40918 0.18114 1.00000
  S5 S 0.40918 0.90923 0.18114 1.00000
  S6 S 0.59082 0.09077 0.81886 1.00000
  S7 S 0.09077 0.59082 0.81886 1.00000
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