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Pu5GeH3

Alexandria ALEX

Alex-ID: agm072370153 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu5GeH3
Alex-ID
agm072370153
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
145.99
ų
Cell a
5.0327
Å
Cell b
5.0327
Å
Cell c
6.6555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5GeH3
Pu
5.00 · 55.6%
Ge
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-87.7466
eV
Raw total energy
-87.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9683
Total magnetisation
-15.6298
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pu2H5 Pu5Ge3 Pu

Computed at

2024-09-24 10:18:00.830729

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: agm072370153).

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 agm072370153
data_agm072370153
_cell_length_a     5.03269
_cell_length_b     5.03269
_cell_length_c     6.65551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       145.98654
_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 0.50000 1.00000
  Pu2 Pu 0.66667 0.33333 0.78221 1.00000
  Pu3 Pu 0.33333 0.66667 0.21779 1.00000
  Pu4 Pu 0.33333 0.66667 0.78221 1.00000
  Pu5 Pu 0.66667 0.33333 0.21779 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
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