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Y3(PuNp)2

Alexandria ALEX

Alex-ID: agm009334286 · Space group: C2/m (#12)

Basic Information

Formula
Y3(PuNp)2
Alex-ID
agm009334286
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.89
ų
Cell a
6.5723
Å
Cell b
6.5723
Å
Cell c
10.0150
Å
α angle
62.60
°
β angle
62.60
°
γ angle
30.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(PuNp)2
Y
3.00 · 42.9%
Pu
2.00 · 28.6%
Np
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3223
eV/atom
Formation energy
0.3223
eV/atom
Corrected total energy
-71.6782
eV
Raw total energy
-71.6782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
21.2269
Total magnetisation
15.9083
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Y Pu Np

Computed at

2024-06-02 05:20:42.582828

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: agm009334286).

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 agm009334286
data_agm009334286
_cell_length_a     6.57234
_cell_length_b     6.57234
_cell_length_c     10.01501
_cell_angle_alpha  62.59597
_cell_angle_beta   62.59597
_cell_angle_gamma  30.48567
_cell_volume       192.88794
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.72914 0.72914 0.17582 1.00000
  Y3 Y 0.27086 0.27086 0.82418 1.00000
  Pu1 Pu 0.99459 0.99459 0.85305 1.00000
  Pu2 Pu 0.00541 0.00541 0.14695 1.00000
  Np1 Np 0.69073 0.69073 0.58811 1.00000
  Np2 Np 0.30927 0.30927 0.41189 1.00000
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