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Pu3Pt2

Alexandria ALEX

Alex-ID: agm007852154 · Space group: P4/mbm (#127)

Basic Information

Formula
Pu3Pt2
Alex-ID
agm007852154
Elements
2
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
237.25
ų
Cell a
7.7321
Å
Cell b
7.7321
Å
Cell c
3.9684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pt2
Pu
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5983
eV/atom
Corrected total energy
-116.3264
eV
Raw total energy
-116.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
49.6516
Total magnetisation
34.4611
μB

Additional Information

Prototype ID

A2B3_126_spg127

Decomposition

Pu4Pt3 Pu

Computed at

2025-01-01 04:06:38

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: agm007852154).

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 agm007852154
data_agm007852154
_cell_length_a     7.73210
_cell_length_b     7.73210
_cell_length_c     3.96838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.25093
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.16640 0.66640 0.50000 1.00000
  Pu4 Pu 0.66640 0.83360 0.50000 1.00000
  Pu5 Pu 0.33360 0.16640 0.50000 1.00000
  Pu6 Pu 0.83360 0.33360 0.50000 1.00000
  Pt1 Pt 0.36821 0.86821 0.00000 1.00000
  Pt2 Pt 0.86821 0.63179 0.00000 1.00000
  Pt3 Pt 0.13179 0.36821 0.00000 1.00000
  Pt4 Pt 0.63179 0.13179 0.00000 1.00000
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