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Pu8Ge6C

Alexandria ALEX

Alex-ID: agm072115462 · Space group: R-3 (#148)

Basic Information

Formula
Pu8Ge6C
Alex-ID
agm072115462
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
366.25
ų
Cell a
7.4519
Å
Cell b
7.4519
Å
Cell c
7.4519
Å
α angle
72.51
°
β angle
72.51
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Ge6C
Pu
8.00 · 53.3%
Ge
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-0.2293
eV/atom
Corrected total energy
-155.0223
eV
Raw total energy
-155.0223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.1465
Total magnetisation
42.4591
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

PuGe Pu5Ge3 C

Computed at

2024-10-05 14:56:46.216581

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: agm072115462).

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 agm072115462
data_agm072115462
_cell_length_a     7.45190
_cell_length_b     7.45190
_cell_length_c     7.45190
_cell_angle_alpha  72.51028
_cell_angle_beta   72.51028
_cell_angle_gamma  72.51028
_cell_volume       366.24516
_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 0.66335 0.66335 0.66335 1.00000
  Pu2 Pu 0.33665 0.33665 0.33665 1.00000
  Pu3 Pu 0.14542 0.68560 0.90695 1.00000
  Pu4 Pu 0.68560 0.90695 0.14542 1.00000
  Pu5 Pu 0.90695 0.14542 0.68560 1.00000
  Pu6 Pu 0.85458 0.31440 0.09305 1.00000
  Pu7 Pu 0.31440 0.09305 0.85458 1.00000
  Pu8 Pu 0.09305 0.85458 0.31440 1.00000
  Ge1 Ge 0.93261 0.51815 0.33575 1.00000
  Ge2 Ge 0.51815 0.33575 0.93261 1.00000
  Ge3 Ge 0.33575 0.93261 0.51815 1.00000
  Ge4 Ge 0.06739 0.48185 0.66425 1.00000
  Ge5 Ge 0.48185 0.66425 0.06739 1.00000
  Ge6 Ge 0.66425 0.06739 0.48185 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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