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Na2Pu(SnSe2)3

Alexandria ALEX

Alex-ID: agm004635130 · Space group: C2/m (#12)

Basic Information

Formula
Na2Pu(SnSe2)3
Alex-ID
agm004635130
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.71
ų
Cell a
7.3199
Å
Cell b
7.3199
Å
Cell c
7.4390
Å
α angle
99.27
°
β angle
99.27
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pu(SnSe2)3
Na
2.00 · 16.7%
Pu
1.00 · 8.3%
Sn
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.8281
eV/atom
Corrected total energy
-59.8591
eV
Raw total energy
-59.8591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
10.2995
Total magnetisation
4.0099
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3Pu2SnSe6 NaPuSe2 NaSn4Se5

Computed at

2022-06-27 23:04:49.471854

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: agm004635130).

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 agm004635130
data_agm004635130
_cell_length_a     7.31989
_cell_length_b     7.31989
_cell_length_c     7.43905
_cell_angle_alpha  99.27462
_cell_angle_beta   99.27462
_cell_angle_gamma  119.75448
_cell_volume       327.71106
_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 0.33173 0.66827 0.00000 1.00000
  Na2 Na 0.66827 0.33173 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16279 0.83721 0.50000 1.00000
  Sn2 Sn 0.83721 0.16279 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.91732 0.60819 0.76009 1.00000
  Se2 Se 0.77026 0.77026 0.25529 1.00000
  Se3 Se 0.08268 0.39181 0.23991 1.00000
  Se4 Se 0.60819 0.91732 0.76009 1.00000
  Se5 Se 0.22974 0.22974 0.74471 1.00000
  Se6 Se 0.39181 0.08268 0.23991 1.00000
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