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PuGe3Ru

Alexandria ALEX

Alex-ID: agm002279263 · Space group: Cmmm (#65)

Basic Information

Formula
PuGe3Ru
Alex-ID
agm002279263
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.61
ų
Cell a
4.2553
Å
Cell b
4.2664
Å
Cell c
11.3104
Å
α angle
100.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe3Ru
Ru
2.00 · 20.0%
Ge
6.00 · 60.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.2823
eV/atom
Corrected total energy
-77.7427
eV
Raw total energy
-77.7427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
24.7103
Total magnetisation
10.6534
μB

Additional Information

Prototype ID

ABC3_16_spg65

Decomposition

PuGe3 Ge3Ru2 Pu2Ge5Ru3

Computed at

2019-01-16 14:30:17

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: agm002279263).

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 agm002279263
data_agm002279263
_cell_length_a     4.25531
_cell_length_b     4.26641
_cell_length_c     11.31042
_cell_angle_alpha  100.94398
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.60509
_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
  Ru1 Ru 0.00000 0.61121 0.21879 1.00000
  Ru2 Ru 0.00000 0.38879 0.78121 1.00000
  Ge1 Ge 0.00000 0.05800 0.11312 1.00000
  Ge2 Ge 0.00000 0.94200 0.88688 1.00000
  Ge3 Ge 0.00000 0.28210 0.56423 1.00000
  Ge4 Ge 0.00000 0.71790 0.43577 1.00000
  Ge5 Ge 0.50000 0.44294 0.88723 1.00000
  Ge6 Ge 0.50000 0.55706 0.11277 1.00000
  Pu1 Pu 0.50000 0.82939 0.65766 1.00000
  Pu2 Pu 0.50000 0.17061 0.34234 1.00000
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