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Na3Np(SnS3)2

Alexandria ALEX

Alex-ID: agm004635255 · Space group: C2/m (#12)

Basic Information

Formula
Na3Np(SnS3)2
Alex-ID
agm004635255
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.08
ų
Cell a
7.1231
Å
Cell b
7.1231
Å
Cell c
6.9395
Å
α angle
99.94
°
β angle
99.94
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Np(SnS3)2
Na
3.00 · 25.0%
Np
1.00 · 8.3%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.3003
eV/atom
Corrected total energy
-65.2721
eV
Raw total energy
-61.2913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.6525
Total magnetisation
1.9793
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2NpS3 Na2SnS3 SnS

Computed at

2022-06-28 00:04:13.026568

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: agm004635255).

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 agm004635255
data_agm004635255
_cell_length_a     7.12312
_cell_length_b     7.12312
_cell_length_c     6.93950
_cell_angle_alpha  99.93660
_cell_angle_beta   99.93660
_cell_angle_gamma  120.03269
_cell_volume       286.08127
_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 0.17203 0.82797 0.50000 1.00000
  Na2 Na 0.82797 0.17203 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33421 0.66579 0.00000 1.00000
  Sn2 Sn 0.66579 0.33421 0.00000 1.00000
  S1 S 0.92385 0.61458 0.77237 1.00000
  S2 S 0.76656 0.76656 0.22322 1.00000
  S3 S 0.07615 0.38542 0.22763 1.00000
  S4 S 0.61458 0.92385 0.77237 1.00000
  S5 S 0.23344 0.23344 0.77678 1.00000
  S6 S 0.38542 0.07615 0.22763 1.00000
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