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Pu3Ge3Pt

Alexandria ALEX

Alex-ID: agm050800861 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ge3Pt
Alex-ID
agm050800861
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.65
ų
Cell a
4.4169
Å
Cell b
5.7278
Å
Cell c
13.3627
Å
α angle
92.27
°
β angle
80.49
°
γ angle
67.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ge3Pt
Pu
6.00 · 42.9%
Ge
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.5477
eV/atom
Corrected total energy
-133.5398
eV
Raw total energy
-133.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
58.2123
Total magnetisation
11.0812
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

PuGePt PuGe

Computed at

2025-03-06 03:32:42.460782

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: agm050800861).

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 agm050800861
data_agm050800861
_cell_length_a     4.41686
_cell_length_b     5.72779
_cell_length_c     13.36272
_cell_angle_alpha  92.26920
_cell_angle_beta   80.49139
_cell_angle_gamma  67.32078
_cell_volume       305.64837
_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 0.14752 0.32238 0.38260 1.00000
  Pu2 Pu 0.85248 0.67762 0.61740 1.00000
  Pu3 Pu 0.47682 0.26811 0.77831 1.00000
  Pu4 Pu 0.52318 0.73189 0.22169 1.00000
  Pu5 Pu 0.32368 0.26483 0.08779 1.00000
  Pu6 Pu 0.67632 0.73517 0.91221 1.00000
  Ge1 Ge 0.40557 0.73300 0.45609 1.00000
  Ge2 Ge 0.59443 0.26700 0.54391 1.00000
  Ge3 Ge 0.05472 0.82363 0.06695 1.00000
  Ge4 Ge 0.94528 0.17637 0.93305 1.00000
  Ge5 Ge 0.19584 0.84200 0.76634 1.00000
  Ge6 Ge 0.80416 0.15800 0.23366 1.00000
  Pt1 Pt 0.13846 0.10881 0.61405 1.00000
  Pt2 Pt 0.86154 0.89119 0.38595 1.00000
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