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Pu3(ZnPt2)2

Alexandria ALEX

Alex-ID: agm005646809 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(ZnPt2)2
Alex-ID
agm005646809
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.62
ų
Cell a
4.3728
Å
Cell b
5.8637
Å
Cell c
8.5859
Å
α angle
114.57
°
β angle
90.00
°
γ angle
111.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(ZnPt2)2
Pu
3.00 · 33.3%
Zn
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.6649
eV/atom
Corrected total energy
-75.8889
eV
Raw total energy
-75.8888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
34.3744
Total magnetisation
16.0279
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

PuZnPt Pu2ZnPt3

Computed at

2023-06-29 08:49:46.470299

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: agm005646809).

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 agm005646809
data_agm005646809
_cell_length_a     4.37277
_cell_length_b     5.86370
_cell_length_c     8.58586
_cell_angle_alpha  114.56700
_cell_angle_beta   90.00000
_cell_angle_gamma  111.89261
_cell_volume       182.61759
_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 0.63719 0.27438 0.68952 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.36281 0.72562 0.31048 1.00000
  Zn1 Zn 0.66574 0.33148 0.33547 1.00000
  Zn2 Zn 0.33426 0.66852 0.66453 1.00000
  Pt1 Pt 0.71056 0.42111 0.06765 1.00000
  Pt2 Pt 0.28944 0.57889 0.93235 1.00000
  Pt3 Pt 0.92506 0.85012 0.59919 1.00000
  Pt4 Pt 0.07494 0.14988 0.40081 1.00000
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