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Pu2PaZn6

Alexandria ALEX

Alex-ID: agm005773575 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2PaZn6
Alex-ID
agm005773575
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
170.25
ų
Cell a
5.5638
Å
Cell b
5.5639
Å
Cell c
5.5640
Å
α angle
94.89
°
β angle
94.89
°
γ angle
94.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PaZn6
Pu
2.00 · 22.2%
Pa
1.00 · 11.1%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1868
eV/atom
Corrected total energy
-47.5582
eV
Raw total energy
-47.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
11.3963
Total magnetisation
12.6157
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Pu2PaZn6

Computed at

2023-07-10 17:09:55.932263

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: agm005773575).

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 agm005773575
data_agm005773575
_cell_length_a     5.56382
_cell_length_b     5.56395
_cell_length_c     5.56395
_cell_angle_alpha  94.89132
_cell_angle_beta   94.88663
_cell_angle_gamma  94.88667
_cell_volume       170.24801
_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 0.67389 0.67385 0.67385 1.00000
  Pu2 Pu 0.32611 0.32615 0.32615 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.16941 0.49999 0.83066 1.00000
  Zn2 Zn 0.83059 0.16934 0.50001 1.00000
  Zn3 Zn 0.83059 0.50001 0.16934 1.00000
  Zn4 Zn 0.50000 0.16937 0.83063 1.00000
  Zn5 Zn 0.16941 0.83066 0.49999 1.00000
  Zn6 Zn 0.50000 0.83063 0.16937 1.00000
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