Navigation

HEAS Data Platform · Materials Science Database

Pu6HRh2

Alexandria ALEX

Alex-ID: agm097579595 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu6HRh2
Alex-ID
agm097579595
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
182.61
ų
Cell a
4.2005
Å
Cell b
4.2005
Å
Cell c
10.3495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6HRh2
Pu
6.00 · 66.7%
H
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2365
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-104.3313
eV
Raw total energy
-104.3313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.4106
Total magnetisation
11.0717
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Pu2H5 Pu PuRh

Computed at

2025-04-07 00:49:41

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: agm097579595).

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 agm097579595
data_agm097579595
_cell_length_a     4.20046
_cell_length_b     4.20046
_cell_length_c     10.34954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.60582
_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 0.75845 1.00000
  Pu2 Pu 0.00000 0.00000 0.24155 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Pu5 Pu 0.50000 0.00000 0.50000 1.00000
  Pu6 Pu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.74955 1.00000
  Rh2 Rh 0.50000 0.50000 0.25045 1.00000
Get direct link