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Pu8Ge3Os

Alexandria ALEX

Alex-ID: agm005969641 · Space group: Cm (#8)

Basic Information

Formula
Pu8Ge3Os
Alex-ID
agm005969641
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
244.71
ų
Cell a
5.3990
Å
Cell b
7.2321
Å
Cell c
9.0050
Å
α angle
52.17
°
β angle
88.57
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8Ge3Os
Pu
8.00 · 66.7%
Ge
3.00 · 25.0%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.1652
eV/atom
Corrected total energy
-141.7192
eV
Raw total energy
-141.7192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
40.8244
Total magnetisation
10.0219
μB

Additional Information

Prototype ID

AB3C8_274_spg8

Decomposition

Pu5Ge3 Pu PuOs2

Computed at

2023-09-12 12:26:22

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: agm005969641).

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 agm005969641
data_agm005969641
_cell_length_a     5.39896
_cell_length_b     7.23212
_cell_length_c     9.00499
_cell_angle_alpha  52.17365
_cell_angle_beta   88.57256
_cell_angle_gamma  110.96230
_cell_volume       244.70546
_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 0.20137 0.00000 0.56077 1.00000
  Pu2 Pu 0.72226 0.53381 0.48988 1.00000
  Pu3 Pu 0.18845 0.46619 0.02369 1.00000
  Pu4 Pu 0.22781 0.00000 0.94228 1.00000
  Pu5 Pu 0.71630 1.00000 0.71502 1.00000
  Pu6 Pu 0.75420 0.56483 0.14696 1.00000
  Pu7 Pu 0.18937 0.43517 0.71179 1.00000
  Pu8 Pu 0.19579 1.00000 0.24615 1.00000
  Ge1 Ge 0.69289 0.46491 0.86157 1.00000
  Ge2 Ge 0.22797 0.53509 0.32648 1.00000
  Ge3 Ge 0.68588 0.00000 0.38452 1.00000
  Os1 Os 0.69789 1.00000 0.09103 1.00000
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