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Pu(H2Ru)4

Alexandria ALEX

Alex-ID: agm006548664 · Space group: C2/m (#12)

Basic Information

Formula
Pu(H2Ru)4
Alex-ID
agm006548664
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.24
ų
Cell a
5.6845
Å
Cell b
5.6845
Å
Cell c
5.9713
Å
α angle
57.79
°
β angle
57.79
°
γ angle
58.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(H2Ru)4
Pu
1.00 · 7.7%
H
8.00 · 61.5%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-77.8116
eV
Raw total energy
-77.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
11.7139
Total magnetisation
3.8401
μB

Additional Information

Prototype ID

AB4C8_155_spg12

Decomposition

H8Ru3 PuH5Ru Ru

Computed at

2024-02-29 22:28:08.212174

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: agm006548664).

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 agm006548664
data_agm006548664
_cell_length_a     5.68454
_cell_length_b     5.68454
_cell_length_c     5.97131
_cell_angle_alpha  57.79210
_cell_angle_beta   57.79210
_cell_angle_gamma  58.48667
_cell_volume       130.24271
_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
  H1 H 0.02655 0.51941 0.18811 1.00000
  H2 H 0.51941 0.02655 0.18811 1.00000
  H3 H 0.40354 0.40354 0.23394 1.00000
  H4 H 0.97988 0.97988 0.21860 1.00000
  H5 H 0.02012 0.02012 0.78140 1.00000
  H6 H 0.59646 0.59646 0.76606 1.00000
  H7 H 0.48059 0.97345 0.81189 1.00000
  H8 H 0.97345 0.48059 0.81189 1.00000
  Ru1 Ru 0.75038 0.24962 0.00000 1.00000
  Ru2 Ru 0.24962 0.75038 0.00000 1.00000
  Ru3 Ru 0.24858 0.24858 0.99467 1.00000
  Ru4 Ru 0.75142 0.75142 0.00533 1.00000
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