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Pu4Ge8Os

Alexandria ALEX

Alex-ID: agm006081237 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pu4Ge8Os
Alex-ID
agm006081237
Elements
3
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
271.48
ų
Cell a
4.0583
Å
Cell b
4.2177
Å
Cell c
15.8607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ge8Os
Pu
4.00 · 30.8%
Ge
8.00 · 61.5%
Os
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.2942
eV/atom
Corrected total energy
-109.3212
eV
Raw total energy
-109.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
38.4421
Total magnetisation
0.2641
μB

Additional Information

Prototype ID

AB4C8_19_spg25

Decomposition

Pu4Ge6Os7 PuGe3 Pu3Ge5

Computed at

2023-08-30 18:01:42.138772

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: agm006081237).

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 agm006081237
data_agm006081237
_cell_length_a     4.05831
_cell_length_b     4.21769
_cell_length_c     15.86071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.48281
_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 0.00000 0.00000 0.09399 1.00000
  Pu2 Pu 0.00000 0.50000 0.61153 1.00000
  Pu3 Pu 0.50000 0.50000 0.39408 1.00000
  Pu4 Pu 0.50000 0.00000 0.89727 1.00000
  Ge1 Ge 0.00000 0.00000 0.46977 1.00000
  Ge2 Ge 0.00000 0.50000 0.93681 1.00000
  Ge3 Ge 0.50000 0.50000 0.04693 1.00000
  Ge4 Ge 0.50000 0.00000 0.57383 1.00000
  Ge5 Ge 0.00000 0.50000 0.22778 1.00000
  Ge6 Ge 0.00000 0.00000 0.75307 1.00000
  Ge7 Ge 0.50000 0.00000 0.22630 1.00000
  Ge8 Ge 0.50000 0.50000 0.75625 1.00000
  Os1 Os 0.00000 0.00000 0.31539 1.00000
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