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Pu3(ZnPt2)2

Alexandria ALEX

Alex-ID: agm015876441 · Space group: Amm2 (#38)

Basic Information

Formula
Pu3(ZnPt2)2
Alex-ID
agm015876441
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
180.28
ų
Cell a
7.1354
Å
Cell b
7.1354
Å
Cell c
4.0036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.82
°

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
0.0277
eV/atom
Formation energy
-0.7049
eV/atom
Corrected total energy
-76.2481
eV
Raw total energy
-76.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.3561
Total magnetisation
16.0661
μB

Additional Information

Prototype ID

A2B3C4_46_spg189

Decomposition

Pu2ZnPt3 PuZnPt

Computed at

2024-09-25 07:12:59.419709

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: agm015876441).

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 agm015876441
data_agm015876441
_cell_length_a     7.13541
_cell_length_b     7.13541
_cell_length_c     4.00361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.81878
_cell_volume       180.28180
_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 0.42234 0.42234 0.00000 1.00000
  Pu2 Pu 0.98301 0.59643 0.00000 1.00000
  Pu3 Pu 0.59643 0.98301 0.00000 1.00000
  Zn1 Zn 0.99956 0.24739 0.50000 1.00000
  Zn2 Zn 0.24739 0.99956 0.50000 1.00000
  Pt1 Pt 0.30974 0.65646 0.50000 1.00000
  Pt2 Pt 0.65646 0.30974 0.50000 1.00000
  Pt3 Pt 0.03165 0.03165 0.00000 1.00000
  Pt4 Pt 0.75351 0.75351 0.50000 1.00000
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