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PuZnPt

Alexandria ALEX

Alex-ID: agm070528017 · Space group: C2/m (#12)

Basic Information

Formula
PuZnPt
Alex-ID
agm070528017
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.89
ų
Cell a
4.4733
Å
Cell b
5.5033
Å
Cell c
5.8432
Å
α angle
73.14
°
β angle
67.51
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnPt
Pu
2.00 · 33.3%
Zn
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.5894
eV/atom
Corrected total energy
-46.9330
eV
Raw total energy
-46.9330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.6984
Total magnetisation
11.1427
μB

Additional Information

Prototype ID

ABC_29_spg12

Decomposition

PuZnPt

Computed at

2025-04-16 19:07:05

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: agm070528017).

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 agm070528017
data_agm070528017
_cell_length_a     4.47331
_cell_length_b     5.50333
_cell_length_c     5.84318
_cell_angle_alpha  73.13661
_cell_angle_beta   67.51046
_cell_angle_gamma  66.03413
_cell_volume       119.89392
_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 0.45057 0.79063 0.30832 1.00000
  Pu2 Pu 0.54943 0.20937 0.69168 1.00000
  Zn1 Zn 0.16252 0.76832 0.90611 1.00000
  Zn2 Zn 0.83748 0.23168 0.09389 1.00000
  Pt1 Pt 0.82829 0.63725 0.70518 1.00000
  Pt2 Pt 0.17171 0.36275 0.29482 1.00000
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