Navigation

HEAS Data Platform · Materials Science Database

PuGe(H4Ru)2

Alexandria ALEX

Alex-ID: agm007455066 · Space group: C2/m (#12)

Basic Information

Formula
PuGe(H4Ru)2
Alex-ID
agm007455066
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.64
ų
Cell a
4.5209
Å
Cell b
4.5209
Å
Cell c
6.4454
Å
α angle
70.41
°
β angle
70.41
°
γ angle
54.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe(H4Ru)2
Pu
1.00 · 8.3%
Ge
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-65.1752
eV
Raw total energy
-65.1752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
12.3523
Total magnetisation
5.8067
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

PuH5Ru Ge3Ru2 H2 H8Ru3

Computed at

2024-10-15 10:55:07.174769

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: agm007455066).

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 agm007455066
data_agm007455066
_cell_length_a     4.52088
_cell_length_b     4.52088
_cell_length_c     6.44535
_cell_angle_alpha  70.40771
_cell_angle_beta   70.40771
_cell_angle_gamma  54.77245
_cell_volume       99.63933
_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 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.07650 0.07650 0.32117 1.00000
  H2 H 0.30550 0.30550 0.86659 1.00000
  H3 H 0.92350 0.92350 0.67883 1.00000
  H4 H 0.69450 0.69450 0.13341 1.00000
  H5 H 0.43872 0.94107 0.66774 1.00000
  H6 H 0.56128 0.05893 0.33226 1.00000
  H7 H 0.94107 0.43872 0.66774 1.00000
  H8 H 0.05893 0.56128 0.33226 1.00000
  Ru1 Ru 0.70352 0.70352 0.86515 1.00000
  Ru2 Ru 0.29648 0.29648 0.13485 1.00000
Get direct link