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PuZnGa2

Alexandria ALEX

Alex-ID: agm005680057 · Space group: Pnma (#62)

Basic Information

Formula
PuZnGa2
Alex-ID
agm005680057
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
309.00
ų
Cell a
4.5376
Å
Cell b
6.6088
Å
Cell c
10.3040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnGa2
Pu
4.00 · 25.0%
Zn
4.00 · 25.0%
Ga
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-91.1543
eV
Raw total energy
-91.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
32.3556
Total magnetisation
23.3086
μB

Additional Information

Prototype ID

ABC2_7301_spg33

Decomposition

Pu2ZnGa3 Pu2Zn17 PuGa3

Computed at

2023-07-13 19:08:50.024266

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: agm005680057).

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 agm005680057
data_agm005680057
_cell_length_a     4.53761
_cell_length_b     6.60880
_cell_length_c     10.30403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.99883
_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 0.75000 0.73166 0.34446 1.00000
  Pu2 Pu 0.75000 0.23166 0.15554 1.00000
  Pu3 Pu 0.25000 0.26834 0.65554 1.00000
  Pu4 Pu 0.25000 0.76834 0.84446 1.00000
  Zn1 Zn 0.25000 0.04191 0.37956 1.00000
  Zn2 Zn 0.75000 0.95809 0.62044 1.00000
  Zn3 Zn 0.25000 0.54191 0.12044 1.00000
  Zn4 Zn 0.75000 0.45809 0.87956 1.00000
  Ga1 Ga 0.75000 0.75616 0.04950 1.00000
  Ga2 Ga 0.25000 0.24384 0.95050 1.00000
  Ga3 Ga 0.75000 0.25616 0.45050 1.00000
  Ga4 Ga 0.25000 0.74384 0.54950 1.00000
  Ga5 Ga 0.75000 0.06724 0.85806 1.00000
  Ga6 Ga 0.25000 0.43276 0.35806 1.00000
  Ga7 Ga 0.75000 0.56724 0.64194 1.00000
  Ga8 Ga 0.25000 0.93276 0.14194 1.00000
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