Navigation

HEAS Data Platform · Materials Science Database

Cs3Np2ZnS6

Alexandria ALEX

Alex-ID: agm004640979 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Np2ZnS6
Alex-ID
agm004640979
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.00
ų
Cell a
7.2233
Å
Cell b
7.2233
Å
Cell c
8.2887
Å
α angle
97.37
°
β angle
97.37
°
γ angle
122.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Np2ZnS6
Cs
3.00 · 25.0%
Np
2.00 · 16.7%
Zn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-1.4754
eV/atom
Corrected total energy
-72.1990
eV
Raw total energy
-68.2182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
17.6584
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Cs2NpS3 Cs2Zn3S4 Cs2ZnS2 Cs2(NpS2)3

Computed at

2022-06-30 05:54:26.091769

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: agm004640979).

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 agm004640979
data_agm004640979
_cell_length_a     7.22329
_cell_length_b     7.22329
_cell_length_c     8.28866
_cell_angle_alpha  97.36760
_cell_angle_beta   97.36760
_cell_angle_gamma  122.85227
_cell_volume       350.00331
_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 0.15657 0.84343 0.50000 1.00000
  Cs2 Cs 0.84343 0.15657 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.33117 0.66883 0.00000 1.00000
  Np2 Np 0.66883 0.33117 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.94121 0.58206 0.81026 1.00000
  S2 S 0.75280 0.75280 0.15254 1.00000
  S3 S 0.05879 0.41794 0.18974 1.00000
  S4 S 0.58206 0.94121 0.81026 1.00000
  S5 S 0.24720 0.24720 0.84746 1.00000
  S6 S 0.41794 0.05879 0.18974 1.00000
Get direct link