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PuGe2OsRh

Alexandria ALEX

Alex-ID: agm045973815 · Space group: I-4m2 (#119)

Basic Information

Formula
PuGe2OsRh
Alex-ID
agm045973815
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
90.82
ų
Cell a
5.9443
Å
Cell b
5.9443
Å
Cell c
5.9443
Å
α angle
138.63
°
β angle
138.63
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe2OsRh
Pu
1.00 · 20.0%
Ge
2.00 · 40.0%
Os
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-44.4764
eV
Raw total energy
-44.4764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.6271
Total magnetisation
5.4365
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Pu(GeOs2)2 Pu2Ge5Rh3 Pu4Ge6Os7 Pu(GeRh)2

Computed at

2025-04-15 17:51:14

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: agm045973815).

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 agm045973815
data_agm045973815
_cell_length_a     5.94435
_cell_length_b     5.94435
_cell_length_c     5.94435
_cell_angle_alpha  138.62738
_cell_angle_beta   138.62738
_cell_angle_gamma  59.94348
_cell_volume       90.82265
_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 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.12549 0.12549 0.00000 1.00000
  Ge2 Ge 0.87451 0.87451 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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