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Pu5(GePt)2

Alexandria ALEX

Alex-ID: agm003312972 · Space group: Ima2 (#46)

Basic Information

Formula
Pu5(GePt)2
Alex-ID
agm003312972
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
419.12
ų
Cell a
9.0912
Å
Cell b
5.8445
Å
Cell c
9.5616
Å
α angle
107.80
°
β angle
118.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(GePt)2
Pu
10.00 · 55.6%
Ge
4.00 · 22.2%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.4436
eV/atom
Corrected total energy
-194.1254
eV
Raw total energy
-194.1254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
75.9229
Total magnetisation
-11.0715
μB

Additional Information

Prototype ID

A2B2C5_204_spg46

Decomposition

PuGePt Pu5Ge3 PuPt

Computed at

2022-01-22 18:13:29.453749

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: agm003312972).

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 agm003312972
data_agm003312972
_cell_length_a     9.09124
_cell_length_b     5.84448
_cell_length_c     9.56161
_cell_angle_alpha  107.79560
_cell_angle_beta   118.38564
_cell_angle_gamma  90.00000
_cell_volume       419.12305
_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 0.13756 0.66775 0.85549 1.00000
  Pu2 Pu 0.86244 0.81226 0.14451 1.00000
  Pu3 Pu 0.21793 0.16775 0.85549 1.00000
  Pu4 Pu 0.78207 0.31226 0.14451 1.00000
  Pu5 Pu 0.29587 0.09876 0.30184 1.00000
  Pu6 Pu 0.70413 0.79692 0.69816 1.00000
  Pu7 Pu 0.50597 0.59876 0.30184 1.00000
  Pu8 Pu 0.49403 0.29692 0.69816 1.00000
  Pu9 Pu 0.21323 0.70634 0.50000 1.00000
  Pu10 Pu 0.78677 0.20634 0.50000 1.00000
  Ge1 Ge 0.00000 0.09449 1.00000 1.00000
  Ge2 Ge 0.50000 0.59449 1.00000 1.00000
  Ge3 Ge 0.11167 0.21772 0.50000 1.00000
  Ge4 Ge 0.88833 0.71772 0.50000 1.00000
  Pt1 Pt 0.14896 0.55132 0.16089 1.00000
  Pt2 Pt 0.85104 0.39043 0.83911 1.00000
  Pt3 Pt 0.51193 0.05132 0.16088 1.00000
  Pt4 Pt 0.48807 0.89043 0.83911 1.00000
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