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Cs2Na2NpS4

Alexandria ALEX

Alex-ID: agm004560044 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Na2NpS4
Alex-ID
agm004560044
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.23
ų
Cell a
4.3285
Å
Cell b
8.1621
Å
Cell c
8.3332
Å
α angle
109.81
°
β angle
105.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na2NpS4
Cs
2.00 · 22.2%
Na
2.00 · 22.2%
Np
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-1.4768
eV/atom
Corrected total energy
-47.0929
eV
Raw total energy
-44.4390
eV

Electronic Structure

Indirect band gap
0.0819
eV
Direct band gap
0.1003
eV
DOS at Fermi level
10.5160
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Cs3Na(NpS3)2 Na2NpS3 CsNaS

Computed at

2022-06-19 16:43:22.107201

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: agm004560044).

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 agm004560044
data_agm004560044
_cell_length_a     4.32855
_cell_length_b     8.16212
_cell_length_c     8.33325
_cell_angle_alpha  109.80702
_cell_angle_beta   105.05319
_cell_angle_gamma  90.00000
_cell_volume       266.23407
_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 0.13695 0.55329 0.27390 1.00000
  Cs2 Cs 0.86305 0.44671 0.72610 1.00000
  Na1 Na 0.67849 0.97184 0.35697 1.00000
  Na2 Na 0.32151 0.02816 0.64303 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.18033 0.16214 0.36067 1.00000
  S2 S 0.81967 0.83786 0.63933 1.00000
  S3 S 0.50503 0.78691 0.01007 1.00000
  S4 S 0.49497 0.21309 0.98993 1.00000
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