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Pu2H5Rh

Alexandria ALEX

Alex-ID: agm002280409 · Space group: I4mm (#107)

Basic Information

Formula
Pu2H5Rh
Alex-ID
agm002280409
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
93.27
ų
Cell a
5.0113
Å
Cell b
5.1342
Å
Cell c
5.0040
Å
α angle
119.17
°
β angle
90.00
°
γ angle
119.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H5Rh
H
5.00 · 62.5%
Rh
1.00 · 12.5%
Pu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-54.8989
eV
Raw total energy
-54.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.8607
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

PuH3 PuRh2 PuH3Rh

Computed at

2018-12-21 14:01:42

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: agm002280409).

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 agm002280409
data_agm002280409
_cell_length_a     5.01134
_cell_length_b     5.13422
_cell_length_c     5.00399
_cell_angle_alpha  119.17015
_cell_angle_beta   90.00338
_cell_angle_gamma  119.17591
_cell_volume       93.26633
_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
  H1 H 0.74725 0.98554 0.23883 1.00000
  H2 H 0.23793 0.98494 0.23854 1.00000
  H3 H 0.74721 0.98552 0.74669 1.00000
  H4 H 0.23791 0.98492 0.74640 1.00000
  H5 H 0.25336 0.50662 0.25331 1.00000
  Rh1 Rh 0.00047 0.00104 0.00052 1.00000
  Pu1 Pu 0.74912 0.49838 0.24916 1.00000
  Pu2 Pu 0.24975 0.49904 0.74954 1.00000
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