Navigation

HEAS Data Platform · Materials Science Database

Na2NpS3

Alexandria ALEX

Alex-ID: agm020271665 · Space group: C2/c (#15)

Basic Information

Formula
Na2NpS3
Alex-ID
agm020271665
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.08
ų
Cell a
6.9365
Å
Cell b
6.9365
Å
Cell c
6.8883
Å
α angle
79.33
°
β angle
100.67
°
γ angle
61.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NpS3
Na
4.00 · 33.3%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-1.6335
eV/atom
Corrected total energy
-75.5245
eV
Raw total energy
-71.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
19.3393
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_1890_spg9

Decomposition

Na2NpS3

Computed at

2025-04-14 03:52:39

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: agm020271665).

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 agm020271665
data_agm020271665
_cell_length_a     6.93647
_cell_length_b     6.93647
_cell_length_c     6.88833
_cell_angle_alpha  79.33428
_cell_angle_beta   100.66572
_cell_angle_gamma  61.67838
_cell_volume       272.07850
_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
  Na1 Na 0.91755 0.91755 0.25000 1.00000
  Na2 Na 0.24451 0.24451 0.25000 1.00000
  Na3 Na 0.08245 0.08245 0.75000 1.00000
  Na4 Na 0.75549 0.75549 0.75000 1.00000
  Np1 Np 0.58970 0.58970 0.25000 1.00000
  Np2 Np 0.41030 0.41030 0.75000 1.00000
  S1 S 0.64462 0.21016 0.50652 1.00000
  S2 S 0.78984 0.35538 0.00652 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.35538 0.78984 0.49348 1.00000
  S5 S 0.50000 0.00000 0.00000 1.00000
  S6 S 0.21016 0.64462 0.99348 1.00000
Get direct link