Navigation

HEAS Data Platform · Materials Science Database

Pu8Ge5O

Alexandria ALEX

Alex-ID: agm003680751 · Space group: I-4 (#82)

Basic Information

Formula
Pu8Ge5O
Alex-ID
agm003680751
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
300.92
ų
Cell a
7.3143
Å
Cell b
7.3143
Å
Cell c
7.3143
Å
α angle
108.43
°
β angle
111.57
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Ge5O
Pu
8.00 · 57.1%
Ge
5.00 · 35.7%
O
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
-0.6020
eV/atom
Corrected total energy
-151.1283
eV
Raw total energy
-150.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
53.8685
Total magnetisation
0.2433
μB

Additional Information

Prototype ID

AB5C8_72_spg82

Decomposition

PuGe Pu5Ge3 Pu2O3

Computed at

2022-04-28 08:54:34.419847

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: agm003680751).

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 agm003680751
data_agm003680751
_cell_length_a     7.31427
_cell_length_b     7.31427
_cell_length_c     7.31427
_cell_angle_alpha  108.43309
_cell_angle_beta   111.56804
_cell_angle_gamma  108.43309
_cell_volume       300.92080
_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 0.14562 0.72214 0.01494 1.00000
  Pu2 Pu 0.98506 0.13069 0.70721 1.00000
  Pu3 Pu 0.81400 0.25883 0.41551 1.00000
  Pu4 Pu 0.58449 0.39849 0.84332 1.00000
  Pu5 Pu 0.44483 0.60151 0.18600 1.00000
  Pu6 Pu 0.57652 0.86931 0.85438 1.00000
  Pu7 Pu 0.29279 0.27786 0.42348 1.00000
  Pu8 Pu 0.15668 0.74117 0.55517 1.00000
  Ge1 Ge 0.97437 0.35639 0.11103 1.00000
  Ge2 Ge 0.88897 0.86334 0.24535 1.00000
  Ge3 Ge 0.75465 0.64361 0.61798 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.38202 0.13666 0.02563 1.00000
  O1 O 0.25000 0.50000 0.75000 1.00000
Get direct link