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Pu2Zr5

Alexandria ALEX

Alex-ID: agm009172385 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Zr5
Alex-ID
agm009172385
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.64
ų
Cell a
5.6030
Å
Cell b
5.6030
Å
Cell c
7.0996
Å
α angle
83.69
°
β angle
83.69
°
γ angle
48.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zr5
Pu
2.00 · 28.6%
Zr
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
0.0703
eV/atom
Corrected total energy
-70.9126
eV
Raw total energy
-70.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.4525
Total magnetisation
10.5119
μB

Additional Information

Prototype ID

A2B5_142_spg12

Decomposition

Zr Pu

Computed at

2024-03-09 02:23:26.804615

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: agm009172385).

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 agm009172385
data_agm009172385
_cell_length_a     5.60302
_cell_length_b     5.60302
_cell_length_c     7.09960
_cell_angle_alpha  83.69232
_cell_angle_beta   83.69232
_cell_angle_gamma  48.07935
_cell_volume       164.63679
_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 0.78397 0.78397 0.14390 1.00000
  Pu2 Pu 0.21603 0.21603 0.85610 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.64158 0.64158 0.57254 1.00000
  Zr3 Zr 0.35842 0.35842 0.42746 1.00000
  Zr4 Zr 0.93132 0.93132 0.71415 1.00000
  Zr5 Zr 0.06868 0.06868 0.28585 1.00000
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