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PuZn3Pt

Alexandria ALEX

Alex-ID: agm005777034 · Space group: P2_1/m (#11)

Basic Information

Formula
PuZn3Pt
Alex-ID
agm005777034
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.49
ų
Cell a
5.3351
Å
Cell b
5.6108
Å
Cell c
6.6921
Å
α angle
90.00
°
β angle
112.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn3Pt
Pu
2.00 · 20.0%
Zn
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.3676
eV/atom
Corrected total energy
-52.1853
eV
Raw total energy
-52.1853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
21.2308
Total magnetisation
10.8975
μB

Additional Information

Prototype ID

ABC3_7769_spg11

Decomposition

PuZnPt Pu2Zn17 Zn3Pt

Computed at

2023-07-06 06:14:03.022772

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: agm005777034).

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 agm005777034
data_agm005777034
_cell_length_a     5.33515
_cell_length_b     5.61077
_cell_length_c     6.69214
_cell_angle_alpha  90.00147
_cell_angle_beta   112.18719
_cell_angle_gamma  90.00004
_cell_volume       185.49157
_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 0.73391 0.94762 0.93737 1.00000
  Pu2 Pu 0.30040 0.44761 0.62322 1.00000
  Zn1 Zn 0.79345 0.44763 0.16380 1.00000
  Zn2 Zn 0.24087 0.94761 0.39679 1.00000
  Zn3 Zn 0.73444 0.18283 0.45907 1.00000
  Zn4 Zn 0.73443 0.71240 0.45908 1.00000
  Zn5 Zn 0.29988 0.68284 0.10151 1.00000
  Zn6 Zn 0.29987 0.21240 0.10151 1.00000
  Pt1 Pt 0.88076 0.44762 0.81235 1.00000
  Pt2 Pt 0.15356 0.94761 0.74824 1.00000
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