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Na3Pu2SnS6

Alexandria ALEX

Alex-ID: agm004635252 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pu2SnS6
Alex-ID
agm004635252
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.75
ų
Cell a
7.0592
Å
Cell b
7.0592
Å
Cell c
6.9892
Å
α angle
99.74
°
β angle
99.74
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pu2SnS6
Na
3.00 · 25.0%
Pu
2.00 · 16.7%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6190
eV/atom
Corrected total energy
-80.8168
eV
Raw total energy
-76.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.4025
Total magnetisation
8.9997
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3Pu2SnS6

Computed at

2022-06-28 00:04:46.010715

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: agm004635252).

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 agm004635252
data_agm004635252
_cell_length_a     7.05922
_cell_length_b     7.05922
_cell_length_c     6.98916
_cell_angle_alpha  99.74170
_cell_angle_beta   99.74170
_cell_angle_gamma  120.02319
_cell_volume       283.75016
_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 0.16147 0.83853 0.50000 1.00000
  Na2 Na 0.83853 0.16147 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33300 0.66700 0.00000 1.00000
  Pu2 Pu 0.66700 0.33300 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92418 0.57388 0.77400 1.00000
  S2 S 0.72620 0.72620 0.22817 1.00000
  S3 S 0.07582 0.42612 0.22600 1.00000
  S4 S 0.57388 0.92418 0.77400 1.00000
  S5 S 0.27380 0.27380 0.77183 1.00000
  S6 S 0.42612 0.07582 0.22600 1.00000
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