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PuZnFe

Alexandria ALEX

Alex-ID: agm005698494 · Space group: Imma (#74)

Basic Information

Formula
PuZnFe
Alex-ID
agm005698494
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.34
ų
Cell a
5.3195
Å
Cell b
5.3195
Å
Cell c
5.3195
Å
α angle
85.70
°
β angle
126.39
°
γ angle
118.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnFe
Pu
2.00 · 33.3%
Zn
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.0349
eV/atom
Corrected total energy
-48.3551
eV
Raw total energy
-48.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.5889
Total magnetisation
7.0113
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuZn2 PuFe2

Computed at

2023-06-17 08:44:17.396455

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: agm005698494).

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 agm005698494
data_agm005698494
_cell_length_a     5.31946
_cell_length_b     5.31946
_cell_length_c     5.31946
_cell_angle_alpha  85.70380
_cell_angle_beta   126.39241
_cell_angle_gamma  118.78998
_cell_volume       101.33683
_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 0.25000 0.12297 0.87297 1.00000
  Pu2 Pu 0.75000 0.87703 0.12703 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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