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Pu7Zr2

Alexandria ALEX

Alex-ID: agm009653583 · Space group: C2/m (#12)

Basic Information

Formula
Pu7Zr2
Alex-ID
agm009653583
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.37
ų
Cell a
7.1412
Å
Cell b
7.1412
Å
Cell c
7.2707
Å
α angle
72.72
°
β angle
72.72
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Zr2
Pu
7.00 · 77.8%
Zr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
0.1547
eV/atom
Corrected total energy
-116.0273
eV
Raw total energy
-116.0273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
34.5742
Total magnetisation
-5.2625
μB

Additional Information

Prototype ID

A2B7_150_spg12

Decomposition

Zr Pu

Computed at

2024-06-02 07:42:33.188776

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: agm009653583).

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 agm009653583
data_agm009653583
_cell_length_a     7.14117
_cell_length_b     7.14117
_cell_length_c     7.27067
_cell_angle_alpha  72.72191
_cell_angle_beta   72.72191
_cell_angle_gamma  36.88894
_cell_volume       211.37484
_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 0.33268 0.33268 0.99815 1.00000
  Pu2 Pu 0.66732 0.66732 0.00185 1.00000
  Pu3 Pu 0.22107 0.22107 0.66997 1.00000
  Pu4 Pu 0.77893 0.77893 0.33003 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Pu6 Pu 0.44526 0.44526 0.33297 1.00000
  Pu7 Pu 0.55474 0.55474 0.66703 1.00000
  Zr1 Zr 0.10973 0.10973 0.33600 1.00000
  Zr2 Zr 0.89027 0.89027 0.66400 1.00000
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