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Pu4Zr3Np4

Alexandria ALEX

Alex-ID: agm009302889 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Zr3Np4
Alex-ID
agm009302889
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.93
ų
Cell a
8.4193
Å
Cell b
8.4193
Å
Cell c
5.9660
Å
α angle
76.03
°
β angle
76.03
°
γ angle
31.18
°

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
0.1152
eV/atom
Formation energy
0.1152
eV/atom
Corrected total energy
-133.4674
eV
Raw total energy
-133.4674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
26.1755
Total magnetisation
0.4956
μB

Additional Information

Prototype ID

A3B4C4_114_spg71

Decomposition

Pu Zr Np

Computed at

2024-03-09 05:23:56.078517

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: agm009302889).

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 agm009302889
data_agm009302889
_cell_length_a     8.41931
_cell_length_b     8.41931
_cell_length_c     5.96604
_cell_angle_alpha  76.02984
_cell_angle_beta   76.02984
_cell_angle_gamma  31.17536
_cell_volume       211.93141
_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 0.10792 0.10792 0.43223 1.00000
  Pu2 Pu 0.22440 0.22440 0.60718 1.00000
  Pu3 Pu 0.77560 0.77560 0.39282 1.00000
  Pu4 Pu 0.89208 0.89208 0.56777 1.00000
  Zr1 Zr 0.60741 0.60741 0.81879 1.00000
  Zr2 Zr 0.39259 0.39259 0.18121 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.56522 0.56522 0.34288 1.00000
  Np2 Np 0.43478 0.43478 0.65712 1.00000
  Np3 Np 0.78909 0.78909 0.95205 1.00000
  Np4 Np 0.21091 0.21091 0.04795 1.00000
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