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Pu5HRh3

Alexandria ALEX

Alex-ID: agm007102909 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu5HRh3
Alex-ID
agm007102909
Elements
3
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
355.07
ų
Cell a
8.1327
Å
Cell b
8.1327
Å
Cell c
9.8006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5HRh3
Pu
10.00 · 55.6%
H
2.00 · 11.1%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.3053
eV/atom
Corrected total energy
-199.4030
eV
Raw total energy
-199.4030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
78.6724
Total magnetisation
-11.3229
μB

Additional Information

Prototype ID

AB3C5_855_spg36

Decomposition

Pu2H5 Pu PuRh

Computed at

2024-03-11 05:33:24.725308

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: agm007102909).

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 agm007102909
data_agm007102909
_cell_length_a     8.13266
_cell_length_b     8.13266
_cell_length_c     9.80061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.78602
_cell_volume       355.07049
_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 0.14693 0.85307 0.97347 1.00000
  Pu2 Pu 0.82212 0.17788 0.11591 1.00000
  Pu3 Pu 0.04936 0.95064 0.29980 1.00000
  Pu4 Pu 0.24747 0.75253 0.27101 1.00000
  Pu5 Pu 0.52506 0.47494 0.56068 1.00000
  Pu6 Pu 0.85307 0.14693 0.47347 1.00000
  Pu7 Pu 0.17788 0.82212 0.61591 1.00000
  Pu8 Pu 0.95064 0.04936 0.79980 1.00000
  Pu9 Pu 0.75253 0.24747 0.77101 1.00000
  Pu10 Pu 0.47494 0.52506 0.06068 1.00000
  H1 H 0.98139 0.01861 0.05300 1.00000
  H2 H 0.01861 0.98139 0.55300 1.00000
  Rh1 Rh 0.63908 0.36092 0.14751 1.00000
  Rh2 Rh 0.42482 0.57518 0.32840 1.00000
  Rh3 Rh 0.36092 0.63908 0.64751 1.00000
  Rh4 Rh 0.57518 0.42482 0.82840 1.00000
  Rh5 Rh 0.67718 0.32282 0.42626 1.00000
  Rh6 Rh 0.32282 0.67718 0.92626 1.00000
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