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Pu6Ge3Pt

Alexandria ALEX

Alex-ID: agm003573249 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pu6Ge3Pt
Alex-ID
agm003573249
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
471.54
ų
Cell a
7.0425
Å
Cell b
8.1827
Å
Cell c
8.1827
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Ge3Pt
Pu
12.00 · 60.0%
Ge
6.00 · 30.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.3597
eV/atom
Corrected total energy
-219.0583
eV
Raw total energy
-219.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
89.2412
Total magnetisation
-20.8770
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

Pu5Ge3 PuPt

Computed at

2022-03-29 23:04:52.770541

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: agm003573249).

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 agm003573249
data_agm003573249
_cell_length_a     7.04246
_cell_length_b     8.18271
_cell_length_c     8.18271
_cell_angle_alpha  89.98913
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.54043
_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 0.15490 0.66576 0.59630 1.00000
  Pu2 Pu 0.65490 0.59630 0.66576 1.00000
  Pu3 Pu 0.37933 0.50268 0.00140 1.00000
  Pu4 Pu 0.87933 0.00140 0.50268 1.00000
  Pu5 Pu 0.14283 0.11371 0.88629 1.00000
  Pu6 Pu 0.64798 0.14918 0.85082 1.00000
  Pu7 Pu 0.14798 0.85082 0.14918 1.00000
  Pu8 Pu 0.64283 0.88629 0.11371 1.00000
  Pu9 Pu 0.37933 0.99860 0.49732 1.00000
  Pu10 Pu 0.87933 0.49732 0.99860 1.00000
  Pu11 Pu 0.15490 0.40370 0.33424 1.00000
  Pu12 Pu 0.65490 0.33424 0.40370 1.00000
  Ge1 Ge 0.40186 0.83482 0.82782 1.00000
  Ge2 Ge 0.90186 0.82782 0.83482 1.00000
  Ge3 Ge 0.35097 0.33661 0.66339 1.00000
  Ge4 Ge 0.85097 0.66339 0.33661 1.00000
  Ge5 Ge 0.90186 0.16518 0.17218 1.00000
  Ge6 Ge 0.40186 0.17218 0.16518 1.00000
  Pt1 Pt 0.97143 0.33216 0.66784 1.00000
  Pt2 Pt 0.47143 0.66784 0.33216 1.00000
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