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Pu5(ZnIn)3

Alexandria ALEX

Alex-ID: agm005684199 · Space group: P-62m (#189)

Basic Information

Formula
Pu5(ZnIn)3
Alex-ID
agm005684199
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
268.84
ų
Cell a
3.0739
Å
Cell b
10.0494
Å
Cell c
10.0494
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(ZnIn)3
Pu
5.00 · 45.5%
Zn
3.00 · 27.3%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2949
eV/atom
Formation energy
0.1262
eV/atom
Corrected total energy
-82.4156
eV
Raw total energy
-82.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7610
Total magnetisation
30.9047
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

PuZn2 Pu PuIn

Computed at

2023-06-23 02:21:30.638228

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: agm005684199).

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 agm005684199
data_agm005684199
_cell_length_a     3.07392
_cell_length_b     10.04937
_cell_length_c     10.04937
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.84464
_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 0.66667 0.33333 1.00000
  Pu2 Pu 0.50000 0.33333 0.66667 1.00000
  Pu3 Pu 0.50000 0.34261 0.00000 1.00000
  Pu4 Pu 0.50000 0.65739 0.65739 1.00000
  Pu5 Pu 0.50000 0.00000 0.34261 1.00000
  Zn1 Zn 0.50000 0.85649 0.00000 1.00000
  Zn2 Zn 0.50000 0.14351 0.14351 1.00000
  Zn3 Zn 0.50000 0.00000 0.85649 1.00000
  In1 In 0.00000 0.62723 0.00000 1.00000
  In2 In 0.00000 0.00000 0.62723 1.00000
  In3 In 0.00000 0.37277 0.37277 1.00000
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