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Na3Pu2AuSe6

Alexandria ALEX

Alex-ID: agm004636635 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pu2AuSe6
Alex-ID
agm004636635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.57
ų
Cell a
7.0766
Å
Cell b
7.0766
Å
Cell c
7.3933
Å
α angle
99.17
°
β angle
99.17
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pu2AuSe6
Na
3.00 · 25.0%
Pu
2.00 · 16.7%
Au
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-1.0499
eV/atom
Corrected total energy
-69.4410
eV
Raw total energy
-69.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
14.8475
Total magnetisation
7.9580
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaPuSe2 Na2PuSe3 AuSe

Computed at

2022-06-28 00:23:33.200257

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: agm004636635).

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 agm004636635
data_agm004636635
_cell_length_a     7.07664
_cell_length_b     7.07664
_cell_length_c     7.39327
_cell_angle_alpha  99.16639
_cell_angle_beta   99.16639
_cell_angle_gamma  119.82208
_cell_volume       304.56845
_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 0.16163 0.83837 0.50000 1.00000
  Na2 Na 0.83837 0.16163 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33267 0.66733 0.00000 1.00000
  Pu2 Pu 0.66733 0.33267 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.92320 0.58508 0.77033 1.00000
  Se2 Se 0.73708 0.73708 0.22864 1.00000
  Se3 Se 0.07680 0.41492 0.22967 1.00000
  Se4 Se 0.58508 0.92320 0.77033 1.00000
  Se5 Se 0.26292 0.26292 0.77136 1.00000
  Se6 Se 0.41492 0.07680 0.22967 1.00000
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