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Pu2Hf2Zr7

Alexandria ALEX

Alex-ID: agm003326596 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Hf2Zr7
Alex-ID
agm003326596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.81
ų
Cell a
7.7902
Å
Cell b
5.9454
Å
Cell c
5.9454
Å
α angle
87.62
°
β angle
101.29
°
γ angle
101.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf2Zr7
Pu
2.00 · 18.2%
Hf
2.00 · 18.2%
Zr
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
0.2506
eV/atom
Corrected total energy
-105.6517
eV
Raw total energy
-105.6517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.4781
Total magnetisation
11.6445
μB

Additional Information

Prototype ID

A2B2C7_460_spg12

Decomposition

HfZr2 Pu Zr

Computed at

2022-01-22 15:54:38.687640

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: agm003326596).

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 agm003326596
data_agm003326596
_cell_length_a     7.79018
_cell_length_b     5.94538
_cell_length_c     5.94538
_cell_angle_alpha  87.61733
_cell_angle_beta   101.28931
_cell_angle_gamma  101.28931
_cell_volume       264.80905
_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 0.18254 0.81746 1.00000
  Pu2 Pu 0.50000 0.81746 0.18254 1.00000
  Hf1 Hf 0.15774 0.40628 0.40628 1.00000
  Hf2 Hf 0.84226 0.59372 0.59372 1.00000
  Zr1 Zr 0.17639 0.90288 0.51519 1.00000
  Zr2 Zr 0.82361 0.48481 0.09712 1.00000
  Zr3 Zr 0.82361 0.09712 0.48481 1.00000
  Zr4 Zr 0.17639 0.51519 0.90288 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Zr6 Zr 0.52446 0.70048 0.70048 1.00000
  Zr7 Zr 0.47554 0.29952 0.29952 1.00000
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