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PuPt4

Alexandria ALEX

Alex-ID: agm005282946 · Space group: Cmmm (#65)

Basic Information

Formula
PuPt4
Alex-ID
agm005282946
Elements
2
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.64
ų
Cell a
5.0221
Å
Cell b
5.0221
Å
Cell c
4.3576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPt4
Pu
1.00 · 20.0%
Pt
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.3621
eV/atom
Corrected total energy
-40.4945
eV
Raw total energy
-40.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.9147
Total magnetisation
4.5192
μB

Additional Information

Prototype ID

AB4_576_spg65

Decomposition

PuPt3 PuPt5

Computed at

2023-04-20 20:13:54.596417

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: agm005282946).

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 agm005282946
data_agm005282946
_cell_length_a     5.02214
_cell_length_b     5.02214
_cell_length_c     4.35762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.96302
_cell_volume       99.63965
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.65806 0.34194 0.00000 1.00000
  Pt2 Pt 0.34194 0.65806 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
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