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Pu2Zr3NpP6

Alexandria ALEX

Alex-ID: agm033487467 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Zr3NpP6
Alex-ID
agm033487467
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.33
ų
Cell a
8.6234
Å
Cell b
8.6234
Å
Cell c
7.7165
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr3NpP6
Pu
2.00 · 16.7%
Zr
3.00 · 25.0%
Np
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.2598
eV/atom
Corrected total energy
-114.8253
eV
Raw total energy
-114.8253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
27.4587
Total magnetisation
13.8809
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pu2Zr3NpP6

Computed at

2025-01-24 23:47:15

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: agm033487467).

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 agm033487467
data_agm033487467
_cell_length_a     8.62337
_cell_length_b     8.62337
_cell_length_c     7.71650
_cell_angle_alpha  76.90888
_cell_angle_beta   103.09112
_cell_angle_gamma  154.26585
_cell_volume       242.33200
_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 0.83543 0.16457 0.67005 1.00000
  Pu2 Pu 0.16457 0.83543 0.32995 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.16941 0.83059 0.84032 1.00000
  Zr3 Zr 0.83059 0.16941 0.15968 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  P1 P 0.66715 0.33285 0.59339 1.00000
  P2 P 0.66584 0.33416 0.07731 1.00000
  P3 P 0.33285 0.66715 0.40661 1.00000
  P4 P 0.99538 0.00462 0.24128 1.00000
  P5 P 0.00462 0.99538 0.75872 1.00000
  P6 P 0.33416 0.66584 0.92269 1.00000
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