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Pu2Hf2Zn15

Alexandria ALEX

Alex-ID: agm008695753 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Hf2Zn15
Alex-ID
agm008695753
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
329.42
ų
Cell a
6.9120
Å
Cell b
6.9120
Å
Cell c
6.9120
Å
α angle
87.66
°
β angle
87.66
°
γ angle
87.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf2Zn15
Pu
2.00 · 10.5%
Hf
2.00 · 10.5%
Zn
15.00 · 78.9%

Energy & Stability

Energy above hull
0.2559
eV/atom
Formation energy
0.0815
eV/atom
Corrected total energy
-66.1964
eV
Raw total energy
-66.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2640
Total magnetisation
13.4588
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Pu2Zn17 HfZn2 PuZn2

Computed at

2024-06-28 08:51:55.894037

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: agm008695753).

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 agm008695753
data_agm008695753
_cell_length_a     6.91199
_cell_length_b     6.91199
_cell_length_c     6.91199
_cell_angle_alpha  87.66215
_cell_angle_beta   87.66215
_cell_angle_gamma  87.66215
_cell_volume       329.42127
_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 0.10772 0.10772 0.10772 1.00000
  Pu2 Pu 0.89228 0.89228 0.89228 1.00000
  Hf1 Hf 0.36530 0.36530 0.36530 1.00000
  Hf2 Hf 0.63470 0.63470 0.63470 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.68678 0.31322 1.00000
  Zn5 Zn 0.68678 0.31322 0.00000 1.00000
  Zn6 Zn 0.31322 0.00000 0.68678 1.00000
  Zn7 Zn 0.31322 0.68678 0.00000 1.00000
  Zn8 Zn 0.68678 0.00000 0.31322 1.00000
  Zn9 Zn 0.00000 0.31322 0.68678 1.00000
  Zn10 Zn 0.17779 0.64169 0.64169 1.00000
  Zn11 Zn 0.64169 0.64169 0.17779 1.00000
  Zn12 Zn 0.64169 0.17779 0.64169 1.00000
  Zn13 Zn 0.82221 0.35831 0.35831 1.00000
  Zn14 Zn 0.35831 0.35831 0.82221 1.00000
  Zn15 Zn 0.35831 0.82221 0.35831 1.00000
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