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Pu2Ge6Os

Alexandria ALEX

Alex-ID: agm003506002 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Pu2Ge6Os
Alex-ID
agm003506002
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.18
ų
Cell a
5.3993
Å
Cell b
6.0151
Å
Cell c
6.0151
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ge6Os
Pu
2.00 · 22.2%
Ge
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.3211
eV/atom
Corrected total energy
-70.4880
eV
Raw total energy
-70.4880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.1272
Total magnetisation
9.9801
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Pu(GeOs2)2 PuGe3 Ge2Os

Computed at

2022-04-25 08:07:40.135031

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: agm003506002).

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 agm003506002
data_agm003506002
_cell_length_a     5.39933
_cell_length_b     6.01512
_cell_length_c     6.01512
_cell_angle_alpha  59.99885
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99990
_cell_volume       169.18222
_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 0.77679 0.66667 0.66667 1.00000
  Pu2 Pu 0.22321 0.33333 0.33333 1.00000
  Ge1 Ge 0.29706 0.36680 0.81659 1.00000
  Ge2 Ge 0.29701 0.81658 0.81658 1.00000
  Ge3 Ge 0.29706 0.81659 0.36680 1.00000
  Ge4 Ge 0.70294 0.63320 0.18341 1.00000
  Ge5 Ge 0.70299 0.18342 0.18342 1.00000
  Ge6 Ge 0.70294 0.18341 0.63320 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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