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Pu3Zr2UP6

Alexandria ALEX

Alex-ID: agm044682006 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Zr2UP6
Alex-ID
agm044682006
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.12
ų
Cell a
8.6976
Å
Cell b
8.6976
Å
Cell c
7.7906
Å
α angle
76.66
°
β angle
103.34
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Zr2UP6
Pu
3.00 · 25.0%
Zr
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.2277
eV/atom
Corrected total energy
-118.5722
eV
Raw total energy
-118.5722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
30.0038
Total magnetisation
-6.4307
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pu3Zr2UP6

Computed at

2024-12-04 08:49:01

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: agm044682006).

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 agm044682006
data_agm044682006
_cell_length_a     8.69764
_cell_length_b     8.69764
_cell_length_c     7.79060
_cell_angle_alpha  76.65512
_cell_angle_beta   103.34488
_cell_angle_gamma  154.20995
_cell_volume       249.11964
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16472 0.83528 0.83059 1.00000
  Pu3 Pu 0.83528 0.16472 0.16941 1.00000
  Zr1 Zr 0.83024 0.16976 0.66470 1.00000
  Zr2 Zr 0.16976 0.83024 0.33530 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  P1 P 0.66768 0.33232 0.57538 1.00000
  P2 P 0.66866 0.33134 0.09215 1.00000
  P3 P 0.33232 0.66768 0.42462 1.00000
  P4 P 0.00605 0.99395 0.25680 1.00000
  P5 P 0.99395 0.00605 0.74320 1.00000
  P6 P 0.33134 0.66866 0.90785 1.00000
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