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Pu4Zr3Np4

Alexandria ALEX

Alex-ID: agm009697982 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Zr3Np4
Alex-ID
agm009697982
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.52
ų
Cell a
13.0075
Å
Cell b
13.0075
Å
Cell c
4.9246
Å
α angle
84.86
°
β angle
84.86
°
γ angle
15.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Zr3Np4
Pu
4.00 · 36.4%
Zr
3.00 · 27.3%
Np
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
0.2286
eV/atom
Corrected total energy
-132.2200
eV
Raw total energy
-132.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
23.5080
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

Pu Zr Np

Computed at

2024-04-06 17:45:16

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: agm009697982).

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 agm009697982
data_agm009697982
_cell_length_a     13.00748
_cell_length_b     13.00748
_cell_length_c     4.92458
_cell_angle_alpha  84.85525
_cell_angle_beta   84.85525
_cell_angle_gamma  15.69848
_cell_volume       224.52082
_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
  Pu1 Pu 0.45516 0.45516 0.50340 1.00000
  Pu2 Pu 0.54484 0.54484 0.49660 1.00000
  Pu3 Pu 0.19936 0.19936 0.39456 1.00000
  Pu4 Pu 0.80064 0.80064 0.60544 1.00000
  Zr1 Zr 0.36980 0.36980 0.03632 1.00000
  Zr2 Zr 0.63020 0.63020 0.96368 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.89268 0.89268 0.51428 1.00000
  Np2 Np 0.75707 0.75707 0.19011 1.00000
  Np3 Np 0.24293 0.24293 0.80989 1.00000
  Np4 Np 0.10732 0.10732 0.48572 1.00000
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