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Pu2Zn3Pt

Alexandria ALEX

Alex-ID: agm005696807 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Zn3Pt
Alex-ID
agm005696807
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.67
ų
Cell a
5.3534
Å
Cell b
5.3534
Å
Cell c
5.5241
Å
α angle
90.03
°
β angle
119.01
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zn3Pt
Pu
2.00 · 33.3%
Zn
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.3613
eV/atom
Corrected total energy
-40.7545
eV
Raw total energy
-40.7545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.4646
Total magnetisation
11.3509
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PuZnPt PuZn2

Computed at

2023-08-25 11:23:11.054287

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: agm005696807).

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 agm005696807
data_agm005696807
_cell_length_a     5.35343
_cell_length_b     5.35343
_cell_length_c     5.52414
_cell_angle_alpha  90.03094
_cell_angle_beta   119.00879
_cell_angle_gamma  119.93618
_cell_volume       113.67309
_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 0.74305 0.37176 0.11481 1.00000
  Pu2 Pu 0.25695 0.62824 0.88519 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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