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NaY3(PuSe3)2

Alexandria ALEX

Alex-ID: agm004599747 · Space group: C2/m (#12)

Basic Information

Formula
NaY3(PuSe3)2
Alex-ID
agm004599747
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.88
ų
Cell a
4.1093
Å
Cell b
8.2929
Å
Cell c
9.2602
Å
α angle
103.40
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY3(PuSe3)2
Na
1.00 · 8.3%
Y
3.00 · 25.0%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.6721
eV/atom
Corrected total energy
-90.3805
eV
Raw total energy
-90.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
22.0783
Total magnetisation
-11.8360
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

YPuSe2 NaYSe2

Computed at

2022-06-28 02:13:56.197356

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: agm004599747).

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 agm004599747
data_agm004599747
_cell_length_a     4.10933
_cell_length_b     8.29293
_cell_length_c     9.26020
_cell_angle_alpha  103.40437
_cell_angle_beta   102.81955
_cell_angle_gamma  90.00000
_cell_volume       298.88354
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83338 0.16926 0.66676 1.00000
  Y3 Y 0.16662 0.83074 0.33324 1.00000
  Pu1 Pu 0.83315 0.66663 0.66629 1.00000
  Pu2 Pu 0.16685 0.33337 0.33371 1.00000
  Se1 Se 0.33226 0.92133 0.66452 1.00000
  Se2 Se 0.66539 0.58409 0.33079 1.00000
  Se3 Se 0.66774 0.07867 0.33548 1.00000
  Se4 Se 0.99832 0.25431 0.99665 1.00000
  Se5 Se 0.00168 0.74569 0.00335 1.00000
  Se6 Se 0.33461 0.41591 0.66921 1.00000
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