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Na3Pu2TeSe6

Alexandria ALEX

Alex-ID: agm004635789 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pu2TeSe6
Alex-ID
agm004635789
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.35
ų
Cell a
7.2983
Å
Cell b
7.2983
Å
Cell c
7.3649
Å
α angle
99.42
°
β angle
99.42
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pu2TeSe6
Na
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-1.0238
eV/atom
Corrected total energy
-68.9920
eV
Raw total energy
-68.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
18.3414
Total magnetisation
11.0417
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuSe2 Na2TeSe3 Na2PuSe3 Te

Computed at

2022-06-28 00:57:13.234942

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: agm004635789).

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 agm004635789
data_agm004635789
_cell_length_a     7.29825
_cell_length_b     7.29825
_cell_length_c     7.36487
_cell_angle_alpha  99.42243
_cell_angle_beta   99.42243
_cell_angle_gamma  119.90939
_cell_volume       321.34848
_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 0.16134 0.83866 0.50000 1.00000
  Na2 Na 0.83866 0.16134 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33252 0.66748 0.00000 1.00000
  Pu2 Pu 0.66748 0.33252 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92231 0.59186 0.76683 1.00000
  Se2 Se 0.74564 0.74564 0.22957 1.00000
  Se3 Se 0.07769 0.40814 0.23317 1.00000
  Se4 Se 0.59186 0.92231 0.76683 1.00000
  Se5 Se 0.25436 0.25436 0.77043 1.00000
  Se6 Se 0.40814 0.07769 0.23317 1.00000
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